6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one

C29H27Cl2N9O2 — CID 126553764

IUPAC6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
SMILESCn1ccnc1N1CCN(C(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CC1
InChIInChI=1S/C29H27Cl2N9O2/c1-36-10-9-32-29(36)38-13-11-37(12-14-38)28(42)25(15-20-5-3-2-4-6-20)39-19-33-23(17-27(39)41)22-16-21(30)7-8-24(22)40-18-26(31)34-35-40/h2-10,16-19,25H,11-15H2,1H3/t25-/m0/s1
InChIKeyVMCWKRGUHTXGOL-VWLOTQADSA-N
MW604.50 g/mol
LogP3.66
Rot. Bonds7

About 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one

6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one (PubChem CID 126553764) has the molecular formula C29H27Cl2N9O2 and a molecular weight of 604.50 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
PubChem CID126553764
Molecular FormulaC29H27Cl2N9O2
Molecular Weight604.50 g/mol
Exact Mass603.17
IUPAC Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
SMILESCn1ccnc1N1CCN(C(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CC1
InChIInChI=1S/C29H27Cl2N9O2/c1-36-10-9-32-29(36)38-13-11-37(12-14-38)28(42)25(15-20-5-3-2-4-6-20)39-19-33-23(17-27(39)41)22-16-21(30)7-8-24(22)40-18-26(31)34-35-40/h2-10,16-19,25H,11-15H2,1H3/t25-/m0/s1
InChIKeyVMCWKRGUHTXGOL-VWLOTQADSA-N
XLogP3.66
TPSA106.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.50
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(9R,13S)-13-[4-(5-chloro-2-imidazol-1-ylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-8-one
CID 166631570
(10R,14S)-14-[4-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-9-one
CID 90060367
(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide
CID 25164217
(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472569
(3S)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472590
(3R)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472629
3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472643
7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472663
(3R)-3-[4-[3-chloro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472697
(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472777
(3R)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472878
2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-N-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]-2-fluorophenyl]-3-phenylpropanamide
CID 68475297

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
The IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one (CID 126553764) is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
The canonical SMILES for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one is Cn1ccnc1N1CCN(C(=O)[C@H](Cc2ccccc2)n2cnc(-c3cc(Cl)ccc3-n3cc(Cl)nn3)cc2=O)CC1.
What is the InChIKey of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
The InChIKey is VMCWKRGUHTXGOL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27Cl2N9O2/c1-36-10-9-32-29(36)38-13-11-37(12-14-38)28(42)25(15-20-5-3-2-4-6-20)39-19-33-23(17-27(39)41)22-16-21(30)7-8-24(22)40-18-26(31)34-35-40/h2-10,16-19,25H,11-15H2,1H3/t25-/m0/s1.
What are the key properties of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one?
6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one has a molecular weight of 604.50 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 126553764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).