(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

C20H24ClN5O3 — CID 1029630

IUPAC(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(C)c(C(C)C)c(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C20H24ClN5O3/c1-12(2)18-13(3)22-14(4)23-19(18)24-7-9-25(10-8-24)20(27)15-5-6-16(21)17(11-15)26(28)29/h5-6,11-12H,7-10H2,1-4H3
InChIKeyKQSFIFZBIYVTIV-UHFFFAOYSA-N
MW417.90 g/mol
LogP3.74
Rot. Bonds4

About (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone

(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 1029630) has the molecular formula C20H24ClN5O3 and a molecular weight of 417.90 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID1029630
Molecular FormulaC20H24ClN5O3
Molecular Weight417.90 g/mol
Exact Mass417.16
IUPAC Name(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(C)c(C(C)C)c(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)n1
InChIInChI=1S/C20H24ClN5O3/c1-12(2)18-13(3)22-14(4)23-19(18)24-7-9-25(10-8-24)20(27)15-5-6-16(21)17(11-15)26(28)29/h5-6,11-12H,7-10H2,1-4H3
InChIKeyKQSFIFZBIYVTIV-UHFFFAOYSA-N
XLogP3.74
TPSA92.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 5047532
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CID 4667570
(3,5-dimethoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 4047446
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CID 108729477
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504
(4-chloro-3-nitrophenyl)-[4-(2-chloro-6-nitrophenyl)piperazin-1-yl]methanone
CID 22778253
(4-butoxyphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 42775012
(4-chloro-3-nitrophenyl)-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108741823
(4-chloro-3-nitrophenyl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333865
(4-chloro-3-nitrophenyl)-[4-(6-pyridin-2-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 121058158
(4-chloro-3-nitrophenyl)-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 18584548
(4-chloro-3-nitrophenyl)-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19572373

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 1029630) is (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(C)c(C(C)C)c(N2CCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)CC2)n1.
What is the InChIKey of (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is KQSFIFZBIYVTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3/c1-12(2)18-13(3)22-14(4)23-19(18)24-7-9-25(10-8-24)20(27)15-5-6-16(21)17(11-15)26(28)29/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
(4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 417.90 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 1029630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).