4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide

C21H22ClN5O2 — CID 25122224

IUPAC4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
SMILESCCC(COC)NC(=O)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C21H22ClN5O2/c1-3-16(13-29-2)25-20(28)19-11-14(7-9-23-19)18-8-10-24-21(27-18)26-17-6-4-5-15(22)12-17/h4-12,16H,3,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyQXWYRWRYFKSBKV-UHFFFAOYSA-N
MW411.89 g/mol
LogP4.09
Rot. Bonds8

About 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide

4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide (PubChem CID 25122224) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
PubChem CID25122224
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide
SMILESCCC(COC)NC(=O)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1
InChIInChI=1S/C21H22ClN5O2/c1-3-16(13-29-2)25-20(28)19-11-14(7-9-23-19)18-8-10-24-21(27-18)26-17-6-4-5-15(22)12-17/h4-12,16H,3,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyQXWYRWRYFKSBKV-UHFFFAOYSA-N
XLogP4.09
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 19689591
4-(2-butan-2-yloxy-4-pyridinyl)-N-(3-chlorophenyl)pyrimidin-2-amine
CID 16746118
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethyl acetate
CID 67365198
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
N-(3-chlorophenyl)-4-[2-(2-propan-2-ylidenehydrazinyl)-4-pyridinyl]pyrimidin-2-amine
CID 142249187
N-(3-chlorophenyl)-4-(4-methoxy-3-nitrophenyl)pyrimidin-2-amine
CID 10247713
2-(3-chloroanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109316131
propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
CID 19711154
4-(3-chloroanilino)-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 109220984
5-[2-(3-chloroanilino)pyrimidin-4-yl]-4-cyclopropyl-N-(1-methoxypropan-2-yl)-1,3-thiazol-2-amine
CID 87364956

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide (CID 25122224) is 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide is CCC(COC)NC(=O)c1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1.
What is the InChIKey of 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide?
The InChIKey is QXWYRWRYFKSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-3-16(13-29-2)25-20(28)19-11-14(7-9-23-19)18-8-10-24-21(27-18)26-17-6-4-5-15(22)12-17/h4-12,16H,3,13H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide?
4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(1-methoxybutan-2-yl)pyridine-2-carboxamide is sourced from PubChem (CID 25122224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).