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

C29H29Cl2N9O2 — CID 126553778

IUPAC6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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)ccc3N3C=C(Cl)NN3)cc2=O)CC1
InChIInChI=1S/C29H29Cl2N9O2/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/h2-10,16-19,25,34-35H,11-15H2,1H3/t25-/m0/s1
InChIKeyIOVLIFALWQPSKT-VWLOTQADSA-N
MW606.52 g/mol
LogP3.30
Rot. Bonds7

About 6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one (PubChem CID 126553778) has the molecular formula C29H29Cl2N9O2 and a molecular weight of 606.52 g/mol. Its IUPAC name is 6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one
PubChem CID126553778
Molecular FormulaC29H29Cl2N9O2
Molecular Weight606.52 g/mol
Exact Mass605.18
IUPAC Name6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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)ccc3N3C=C(Cl)NN3)cc2=O)CC1
InChIInChI=1S/C29H29Cl2N9O2/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/h2-10,16-19,25,34-35H,11-15H2,1H3/t25-/m0/s1
InChIKeyIOVLIFALWQPSKT-VWLOTQADSA-N
XLogP3.30
TPSA103.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.52
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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-(5-chloro-1,2-dihydrotriazol-3-yl)phenyl]-3-[(2S)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrimidin-4-one (CID 126553778) is 6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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-(5-chloro-1,2-dihydrotriazol-3-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-(5-chloro-1,2-dihydrotriazol-3-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)ccc3N3C=C(Cl)NN3)cc2=O)CC1.
What is the InChIKey of 6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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 IOVLIFALWQPSKT-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29Cl2N9O2/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/h2-10,16-19,25,34-35H,11-15H2,1H3/t25-/m0/s1.
What are the key properties of 6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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-(5-chloro-1,2-dihydrotriazol-3-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 606.52 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(5-chloro-1,2-dihydrotriazol-3-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 126553778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).