6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one

C24H26ClN5O — CID 145049130

IUPAC6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one
SMILESCC(C)n1cncc1-c1ccnc(CC[C@@H](C)c2cc3cc(Cl)ccc3n(C)c2=O)n1
InChIInChI=1S/C24H26ClN5O/c1-15(2)30-14-26-13-22(30)20-9-10-27-23(28-20)8-5-16(3)19-12-17-11-18(25)6-7-21(17)29(4)24(19)31/h6-7,9-16H,5,8H2,1-4H3/t16-/m1/s1
InChIKeyCCZSHNFCOAOSQT-MRXNPFEDSA-N
MW435.96 g/mol
LogP5.16
Rot. Bonds6

About 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one

6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one (PubChem CID 145049130) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one.

Molecular Properties

Compound Name6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one
PubChem CID145049130
Molecular FormulaC24H26ClN5O
Molecular Weight435.96 g/mol
Exact Mass435.18
IUPAC Name6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one
SMILESCC(C)n1cncc1-c1ccnc(CC[C@@H](C)c2cc3cc(Cl)ccc3n(C)c2=O)n1
InChIInChI=1S/C24H26ClN5O/c1-15(2)30-14-26-13-22(30)20-9-10-27-23(28-20)8-5-16(3)19-12-17-11-18(25)6-7-21(17)29(4)24(19)31/h6-7,9-16H,5,8H2,1-4H3/t16-/m1/s1
InChIKeyCCZSHNFCOAOSQT-MRXNPFEDSA-N
XLogP5.16
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one?
The IUPAC name of 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one (CID 145049130) is 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one.
What is the SMILES notation for 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one?
The canonical SMILES for 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one is CC(C)n1cncc1-c1ccnc(CC[C@@H](C)c2cc3cc(Cl)ccc3n(C)c2=O)n1.
What is the InChIKey of 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one?
The InChIKey is CCZSHNFCOAOSQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-15(2)30-14-26-13-22(30)20-9-10-27-23(28-20)8-5-16(3)19-12-17-11-18(25)6-7-21(17)29(4)24(19)31/h6-7,9-16H,5,8H2,1-4H3/t16-/m1/s1.
What are the key properties of 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one?
6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one has a molecular weight of 435.96 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-3-[(2R)-4-[4-(3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]butan-2-yl]quinolin-2-one is sourced from PubChem (CID 145049130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).