[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

C20H24N6O4 — CID 108731798

IUPAC[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)ncn1
InChIInChI=1S/C20H24N6O4/c1-15-12-19(22-14-21-15)24-4-6-25(7-5-24)20(27)16-2-3-17(18(13-16)26(28)29)23-8-10-30-11-9-23/h2-3,12-14H,4-11H2,1H3
InChIKeyLXUDEZUYLXEXJQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.49
Rot. Bonds4

About [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone

[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (PubChem CID 108731798) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
PubChem CID108731798
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)ncn1
InChIInChI=1S/C20H24N6O4/c1-15-12-19(22-14-21-15)24-4-6-25(7-5-24)20(27)16-2-3-17(18(13-16)26(28)29)23-8-10-30-11-9-23/h2-3,12-14H,4-11H2,1H3
InChIKeyLXUDEZUYLXEXJQ-UHFFFAOYSA-N
XLogP1.49
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.49
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-morpholin-4-yl-3-nitrophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108736706
(3-methyl-4-nitrophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731825
[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108731180
[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108736884
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 108741833
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 43982896
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
methyl 4-[4-(morpholine-4-carbonyl)piperazin-1-yl]-3-nitrobenzoate
CID 100918244
(3-nitro-4-pyrrolidin-1-ylphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023060
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486

Frequently Asked Questions

What is the IUPAC name of [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The IUPAC name of [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone (CID 108731798) is [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is Cc1cc(N2CCN(C(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)CC2)ncn1.
What is the InChIKey of [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
The InChIKey is LXUDEZUYLXEXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-15-12-19(22-14-21-15)24-4-6-25(7-5-24)20(27)16-2-3-17(18(13-16)26(28)29)23-8-10-30-11-9-23/h2-3,12-14H,4-11H2,1H3.
What are the key properties of [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone?
[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone has a molecular weight of 412.45 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-methylpyrimidin-4-yl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone is sourced from PubChem (CID 108731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).