4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine

C19H18ClN7O2 — CID 108775294

IUPAC4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)cc(N2CCN(c3ncnc(Cl)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H18ClN7O2/c1-13-23-15(14-5-3-2-4-6-14)11-16(24-13)25-7-9-26(10-8-25)19-17(27(28)29)18(20)21-12-22-19/h2-6,11-12H,7-10H2,1H3
InChIKeyIVRVCIGPQZGEIA-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.13
Rot. Bonds4

About 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine

4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine (PubChem CID 108775294) has the molecular formula C19H18ClN7O2 and a molecular weight of 411.85 g/mol. Its IUPAC name is 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
PubChem CID108775294
Molecular FormulaC19H18ClN7O2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
SMILESCc1nc(-c2ccccc2)cc(N2CCN(c3ncnc(Cl)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C19H18ClN7O2/c1-13-23-15(14-5-3-2-4-6-14)11-16(24-13)25-7-9-26(10-8-25)19-17(27(28)29)18(20)21-12-22-19/h2-6,11-12H,7-10H2,1H3
InChIKeyIVRVCIGPQZGEIA-UHFFFAOYSA-N
XLogP3.13
TPSA101.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
CID 62230339
1-(2-methyl-6-phenylpyrimidin-4-yl)azepane
CID 16876766
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910
5-chloro-2-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-1,3-benzoxazole
CID 108775276
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
CID 63161766
(2-chloro-5-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516601
2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759858
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
The IUPAC name of 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine (CID 108775294) is 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine.
What is the SMILES notation for 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
The canonical SMILES for 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine is Cc1nc(-c2ccccc2)cc(N2CCN(c3ncnc(Cl)c3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
The InChIKey is IVRVCIGPQZGEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2/c1-13-23-15(14-5-3-2-4-6-14)11-16(24-13)25-7-9-26(10-8-25)19-17(27(28)29)18(20)21-12-22-19/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine?
4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine has a molecular weight of 411.85 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine is sourced from PubChem (CID 108775294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).