2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide

C20H22ClN5O2 — CID 146222002

IUPAC2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1ccnc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H22ClN5O2/c1-11(2)10-23-19(28)17-6-7-22-20(26-17)24-12(3)15-9-13-8-14(21)4-5-16(13)25-18(15)27/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H,25,27)(H,22,24,26)
InChIKeyGQWWANCCZKWTPD-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.53
Rot. Bonds6

About 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide

2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide (PubChem CID 146222002) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
PubChem CID146222002
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
SMILESCC(C)CNC(=O)c1ccnc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)n1
InChIInChI=1S/C20H22ClN5O2/c1-11(2)10-23-19(28)17-6-7-22-20(26-17)24-12(3)15-9-13-8-14(21)4-5-16(13)25-18(15)27/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H,25,27)(H,22,24,26)
InChIKeyGQWWANCCZKWTPD-UHFFFAOYSA-N
XLogP3.53
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953733
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
3-[1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 146221782
3-[(1S)-1-[[4-(2-acetylphenyl)pyrimidin-2-yl]amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118953901
3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118954139
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953919
6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide (CID 146222002) is 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide is CC(C)CNC(=O)c1ccnc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)n1.
What is the InChIKey of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
The InChIKey is GQWWANCCZKWTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-11(2)10-23-19(28)17-6-7-22-20(26-17)24-12(3)15-9-13-8-14(21)4-5-16(13)25-18(15)27/h4-9,11-12H,10H2,1-3H3,(H,23,28)(H,25,27)(H,22,24,26).
What are the key properties of 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide?
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 146222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).