2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile

C26H25Cl2N5O2 — CID 42811079

IUPAC2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
SMILESCOCc1nc(CC#N)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C26H25Cl2N5O2/c1-35-17-23-21(16-18-5-4-6-19(27)15-18)25(31-24(30-23)9-10-29)32-11-13-33(14-12-32)26(34)20-7-2-3-8-22(20)28/h2-8,15H,9,11-14,16-17H2,1H3
InChIKeyXSCVMYXBCCYGIJ-UHFFFAOYSA-N
MW510.43 g/mol
LogP4.55
Rot. Bonds7

About 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile

2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile (PubChem CID 42811079) has the molecular formula C26H25Cl2N5O2 and a molecular weight of 510.43 g/mol. Its IUPAC name is 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
PubChem CID42811079
Molecular FormulaC26H25Cl2N5O2
Molecular Weight510.43 g/mol
Exact Mass509.14
IUPAC Name2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
SMILESCOCc1nc(CC#N)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C26H25Cl2N5O2/c1-35-17-23-21(16-18-5-4-6-19(27)15-18)25(31-24(30-23)9-10-29)32-11-13-33(14-12-32)26(34)20-7-2-3-8-22(20)28/h2-8,15H,9,11-14,16-17H2,1H3
InChIKeyXSCVMYXBCCYGIJ-UHFFFAOYSA-N
XLogP4.55
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-[(3-chlorophenyl)methyl]-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]acetonitrile
CID 91634748
1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 83281387
2-[5-[(2-fluorophenyl)methyl]-4-[4-(2-methoxyacetyl)piperazin-1-yl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile
CID 91634513
2-[5-[(2-fluorophenyl)methyl]-4-(methoxymethyl)-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyrimidin-2-yl]acetonitrile
CID 42811036
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 1029933
(2-chlorophenyl)-[4-[6-methyl-5-[(3-methylphenyl)methyl]-2-(2-methylpropyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287131
(2-chlorophenyl)-[4-[1-(3-chlorophenyl)-6-(methoxymethyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42679125
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287117
(2-chlorophenyl)-[4-[6-ethyl-2-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 83282911
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 83279385
2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633193

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile (CID 42811079) is 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile is COCc1nc(CC#N)nc(N2CCN(C(=O)c3ccccc3Cl)CC2)c1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
The InChIKey is XSCVMYXBCCYGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N5O2/c1-35-17-23-21(16-18-5-4-6-19(27)15-18)25(31-24(30-23)9-10-29)32-11-13-33(14-12-32)26(34)20-7-2-3-8-22(20)28/h2-8,15H,9,11-14,16-17H2,1H3.
What are the key properties of 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile?
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile has a molecular weight of 510.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-5-[(3-chlorophenyl)methyl]-6-(methoxymethyl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 42811079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).