ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde

C34H40F2N6O7S2 — CID 158343603

IUPACethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde
SMILESC=O.C=O.CCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(C)c(F)c1.CCOC(=O)c1cnc(SC)nc1NCc1ccc(C)c(F)c1
InChIInChI=1S/C16H18FN3O3S.C16H18FN3O2S.2CH2O/c1-4-23-15(21)12-9-19-16(24(3)22)20-14(12)18-8-11-6-5-10(2)13(17)7-11;1-4-22-15(21)12-9-19-16(23-3)20-14(12)18-8-11-6-5-10(2)13(17)7-11;2*1-2/h5-7,9H,4,8H2,1-3H3,(H,18,19,20);5-7,9H,4,8H2,1-3H3,(H,18,19,20);2*1H2
InChIKeyGRLMFHPIYHCTEH-UHFFFAOYSA-N
MW746.86 g/mol
LogP5.52
Rot. Bonds12

About ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde

ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde (PubChem CID 158343603) has the molecular formula C34H40F2N6O7S2 and a molecular weight of 746.86 g/mol. Its IUPAC name is ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde.

Molecular Properties

Compound Nameethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde
PubChem CID158343603
Molecular FormulaC34H40F2N6O7S2
Molecular Weight746.86 g/mol
Exact Mass746.24
IUPAC Nameethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde
SMILESC=O.C=O.CCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(C)c(F)c1.CCOC(=O)c1cnc(SC)nc1NCc1ccc(C)c(F)c1
InChIInChI=1S/C16H18FN3O3S.C16H18FN3O2S.2CH2O/c1-4-23-15(21)12-9-19-16(24(3)22)20-14(12)18-8-11-6-5-10(2)13(17)7-11;1-4-22-15(21)12-9-19-16(23-3)20-14(12)18-8-11-6-5-10(2)13(17)7-11;2*1-2/h5-7,9H,4,8H2,1-3H3,(H,18,19,20);5-7,9H,4,8H2,1-3H3,(H,18,19,20);2*1H2
InChIKeyGRLMFHPIYHCTEH-UHFFFAOYSA-N
XLogP5.52
TPSA179.43 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.86
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-methylsulfanyl-4-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 139270537
ethyl 4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 118313623
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 159079407
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 108775502
ethyl 4-[2-(cyclohexen-1-yl)ethylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 9151289
ethyl 4-[(4-fluorophenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 20913925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde?
The IUPAC name of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde (CID 158343603) is ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde.
What is the SMILES notation for ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde?
The canonical SMILES for ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde is C=O.C=O.CCOC(=O)c1cnc(S(C)=O)nc1NCc1ccc(C)c(F)c1.CCOC(=O)c1cnc(SC)nc1NCc1ccc(C)c(F)c1.
What is the InChIKey of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde?
The InChIKey is GRLMFHPIYHCTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S.C16H18FN3O2S.2CH2O/c1-4-23-15(21)12-9-19-16(24(3)22)20-14(12)18-8-11-6-5-10(2)13(17)7-11;1-4-22-15(21)12-9-19-16(23-3)20-14(12)18-8-11-6-5-10(2)13(17)7-11;2*1-2/h5-7,9H,4,8H2,1-3H3,(H,18,19,20);5-7,9H,4,8H2,1-3H3,(H,18,19,20);2*1H2.
What are the key properties of ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde?
ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde has a molecular weight of 746.86 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-[(3-fluoro-4-methylphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate;formaldehyde is sourced from PubChem (CID 158343603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).