2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide

C16H16ClN7O2 — CID 171437014

IUPAC2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(Cl)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C16H16ClN7O2/c1-18-15(25)10-7-19-16(17)22-14(10)21-11-6-4-5-9(12(11)26-3)13-20-8-24(2)23-13/h4-8H,1-3H3,(H,18,25)(H,19,21,22)/i1D3
InChIKeyNMNSTFVPMYUNKL-FIBGUPNXSA-N
MW376.82 g/mol
LogP2.04
Rot. Bonds6

About 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide

2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide (PubChem CID 171437014) has the molecular formula C16H16ClN7O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
PubChem CID171437014
Molecular FormulaC16H16ClN7O2
Molecular Weight376.82 g/mol
Exact Mass376.12
IUPAC Name2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
SMILES[2H]C([2H])([2H])NC(=O)c1cnc(Cl)nc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIInChI=1S/C16H16ClN7O2/c1-18-15(25)10-7-19-16(17)22-14(10)21-11-6-4-5-9(12(11)26-3)13-20-8-24(2)23-13/h4-8H,1-3H3,(H,18,25)(H,19,21,22)/i1D3
InChIKeyNMNSTFVPMYUNKL-FIBGUPNXSA-N
XLogP2.04
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxylic acid
CID 166064429
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-[(1-methylpyrazol-3-yl)amino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide
CID 171437417
2-[2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidin-5-yl]propan-1-ol
CID 176653431
4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-methyl-2-(pyridin-2-ylamino)pyrimidine-5-carboxamide
CID 171626655
6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyridine-3-carbohydrazide
CID 134439018
[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-cyclopentylmethanone
CID 162355190
ethyl 4-[5-[(3-aminophenyl)methoxymethyl]-2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-2-chloropyrimidine-5-carboxylate
CID 171437165
2-chloro-4-(2-methoxyanilino)-N-methylpyrimidine-5-carboxamide
CID 170754075
5-(cyclopropanecarbonylamino)-6-fluoro-3-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridine-2-carboxamide
CID 167316505
2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]pyrimidine-5-carboxamide
CID 171626474
[3-[[3-[[2-chloro-5-(methylcarbamoyl)pyrimidin-4-yl]amino]-4-methoxy-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]methoxymethyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 174225955
1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one
CID 175174540

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide (CID 171437014) is 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide is [2H]C([2H])([2H])NC(=O)c1cnc(Cl)nc1Nc1cccc(-c2ncn(C)n2)c1OC.
What is the InChIKey of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?
The InChIKey is NMNSTFVPMYUNKL-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H16ClN7O2/c1-18-15(25)10-7-19-16(17)22-14(10)21-11-6-4-5-9(12(11)26-3)13-20-8-24(2)23-13/h4-8H,1-3H3,(H,18,25)(H,19,21,22)/i1D3.
What are the key properties of 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide?
2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide has a molecular weight of 376.82 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171437014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).