4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

C19H20ClN7O2S — CID 130255675

IUPAC4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCCSc1ncc(C(=O)NCc2ncccn2)c(NCc2cnc(OC)c(Cl)c2)n1
InChIInChI=1S/C19H20ClN7O2S/c1-3-30-19-26-10-13(17(28)24-11-15-21-5-4-6-22-15)16(27-19)23-8-12-7-14(20)18(29-2)25-9-12/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyDPUPWKGVNOWXOS-UHFFFAOYSA-N
MW445.94 g/mol
LogP2.98
Rot. Bonds9

About 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide

4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 130255675) has the molecular formula C19H20ClN7O2S and a molecular weight of 445.94 g/mol. Its IUPAC name is 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
PubChem CID130255675
Molecular FormulaC19H20ClN7O2S
Molecular Weight445.94 g/mol
Exact Mass445.11
IUPAC Name4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
SMILESCCSc1ncc(C(=O)NCc2ncccn2)c(NCc2cnc(OC)c(Cl)c2)n1
InChIInChI=1S/C19H20ClN7O2S/c1-3-30-19-26-10-13(17(28)24-11-15-21-5-4-6-22-15)16(27-19)23-8-12-7-14(20)18(29-2)25-9-12/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,28)(H,23,26,27)
InChIKeyDPUPWKGVNOWXOS-UHFFFAOYSA-N
XLogP2.98
TPSA114.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-(2-ethylpyrrolidin-1-yl)-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 72671923
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxy(113C)methyl)(2,3,4,5-13C4,115N)azolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 71313531
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118720072
2-(3-azabicyclo[3.2.0]heptan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313645
methyl 2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]hexanoate
CID 175106009
[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]methyl hexanoate
CID 175105532
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 86270052
[2-[(2S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5-(pyrimidin-2-ylmethylcarbamoyl)pyrimidin-2-yl]pyrrolidin-2-yl]-4-nitrophenyl] methyl carbonate
CID 156755946
4-[[5-chloro-6-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]amino]-2-methylsulfinyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 118313620
3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 122016249

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 130255675) is 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is CCSc1ncc(C(=O)NCc2ncccn2)c(NCc2cnc(OC)c(Cl)c2)n1.
What is the InChIKey of 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is DPUPWKGVNOWXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O2S/c1-3-30-19-26-10-13(17(28)24-11-15-21-5-4-6-22-15)16(27-19)23-8-12-7-14(20)18(29-2)25-9-12/h4-7,9-10H,3,8,11H2,1-2H3,(H,24,28)(H,23,26,27).
What are the key properties of 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 445.94 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-6-methoxy-3-pyridinyl)methylamino]-2-ethylsulfanyl-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 130255675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).