ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate

C14H21N3O2S — CID 83180321

IUPACethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCC2(C)CCCS2)nc1C
InChIInChI=1S/C14H21N3O2S/c1-4-19-12(18)11-8-15-13(17-10(11)2)16-9-14(3)6-5-7-20-14/h8H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeySXPNOXVHAGESQC-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.66
Rot. Bonds5

About ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate

ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate (PubChem CID 83180321) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate
PubChem CID83180321
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(NCC2(C)CCCS2)nc1C
InChIInChI=1S/C14H21N3O2S/c1-4-19-12(18)11-8-15-13(17-10(11)2)16-9-14(3)6-5-7-20-14/h8H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeySXPNOXVHAGESQC-UHFFFAOYSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(1-hydroxycyclopentyl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 83180495
ethyl 2-[(2-amino-2-methylpropyl)amino]-4-methylpyrimidine-5-carboxylate
CID 83181700
ethyl 4-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-5-carboxylate
CID 103943012
ethyl 2-[(3-methoxyoxolan-3-yl)methylamino]-4-methylpyrimidine-5-carboxylate
CID 104705516
ethyl 2-(2-ethylbutylamino)-4-methylpyrimidine-5-carboxylate
CID 115967543
ethyl 2-[3-(aminomethyl)pentan-3-ylamino]-4-methylpyrimidine-5-carboxylate
CID 83182064
ethyl 2-(benzylamino)-4-methylpyrimidine-5-carboxylate
CID 667203
5-fluoro-N-[(2-methylthiolan-2-yl)methyl]pyrimidin-2-amine
CID 115750262
ethyl 4-methyl-2-(pyridin-4-ylmethylamino)pyrimidine-5-carboxylate
CID 83178980
ethyl 2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178152
ethyl 2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-methylpyrimidine-5-carboxylate
CID 83178579
ethyl 4-methyl-2-[(6-methyl-3-pyridinyl)methylamino]pyrimidine-5-carboxylate
CID 83179210

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate (CID 83180321) is ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(NCC2(C)CCCS2)nc1C.
What is the InChIKey of ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate?
The InChIKey is SXPNOXVHAGESQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-19-12(18)11-8-15-13(17-10(11)2)16-9-14(3)6-5-7-20-14/h8H,4-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate?
ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(2-methylthiolan-2-yl)methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 83180321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).