(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone

C20H23ClN6O4 — CID 121031900

IUPAC(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C20H23ClN6O4/c1-14-12-18(24-8-10-31-11-9-24)23-20(22-14)26-6-4-25(5-7-26)19(28)16-3-2-15(27(29)30)13-17(16)21/h2-3,12-13H,4-11H2,1H3
InChIKeyRMKAXMIRCAGZMT-UHFFFAOYSA-N
MW446.90 g/mol
LogP2.15
Rot. Bonds4

About (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone

(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 121031900) has the molecular formula C20H23ClN6O4 and a molecular weight of 446.90 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID121031900
Molecular FormulaC20H23ClN6O4
Molecular Weight446.90 g/mol
Exact Mass446.15
IUPAC Name(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)n1
InChIInChI=1S/C20H23ClN6O4/c1-14-12-18(24-8-10-31-11-9-24)23-20(22-14)26-6-4-25(5-7-26)19(28)16-3-2-15(27(29)30)13-17(16)21/h2-3,12-13H,4-11H2,1H3
InChIKeyRMKAXMIRCAGZMT-UHFFFAOYSA-N
XLogP2.15
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 52.15
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

(2-chloro-4-nitrophenyl)-[4-[4-(ethylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]methanone
CID 121031743
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
(2,4-dichlorophenyl)-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 53047592
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122340045
(2-chloro-4-fluorophenyl)-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 121031867
(2,5-dimethylfuran-3-yl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333529
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 56699579
(2-chloro-4-nitrophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]methanone
CID 121034170
(2-chloro-4-nitrophenyl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 8779419
[4-(dimethylamino)phenyl]-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 122333542
(2-chloro-5-nitrophenyl)-morpholin-4-ylmethanone
CID 736596
[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 122339967

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 121031900) is (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone is Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)n1.
What is the InChIKey of (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is RMKAXMIRCAGZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O4/c1-14-12-18(24-8-10-31-11-9-24)23-20(22-14)26-6-4-25(5-7-26)19(28)16-3-2-15(27(29)30)13-17(16)21/h2-3,12-13H,4-11H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone?
(2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 446.90 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 121031900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).