1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea

C24H27N7O3 — CID 135771540

IUPAC1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C24H27N7O3/c1-16-6-8-19(9-7-16)27-24(33)29-23(28-22-25-17(2)15-18(3)26-22)31-12-10-30(11-13-31)21(32)20-5-4-14-34-20/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28,29,33)
InChIKeyGTBHIGOEGQOCEA-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.26
Rot. Bonds3

About 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea

1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea (PubChem CID 135771540) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
PubChem CID135771540
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C24H27N7O3/c1-16-6-8-19(9-7-16)27-24(33)29-23(28-22-25-17(2)15-18(3)26-22)31-12-10-30(11-13-31)21(32)20-5-4-14-34-20/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28,29,33)
InChIKeyGTBHIGOEGQOCEA-UHFFFAOYSA-N
XLogP3.26
TPSA115.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-3-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]urea
CID 135771543
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-morpholin-4-ylcarbonimidoyl]-3-(4-methylphenyl)urea
CID 135771520
1-(4-chlorophenyl)-3-[(Z)-C-[4-(4-chlorophenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]urea
CID 135771565
1-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-[(4-methylphenyl)carbamoyl]carbamimidoyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 135610016
(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
CID 17090941
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 4881494
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109310523
[4-(2,6-dimethylpyrimidine-4-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110854718
(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
CID 17090943

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea (CID 135771540) is 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)N/C(=N/c2nc(C)cc(C)n2)N2CCN(C(=O)c3ccco3)CC2)cc1.
What is the InChIKey of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea?
The InChIKey is GTBHIGOEGQOCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-16-6-8-19(9-7-16)27-24(33)29-23(28-22-25-17(2)15-18(3)26-22)31-12-10-30(11-13-31)21(32)20-5-4-14-34-20/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28,29,33).
What are the key properties of 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea?
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea has a molecular weight of 461.53 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 135771540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).