(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide

C25H26N6O3 — CID 17038122

IUPAC(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc2c(CC/N=C(\NC(=O)/C=C/c3ccco3)Nc3nc(C)cc(C)n3)c[nH]c2c1
InChIInChI=1S/C25H26N6O3/c1-16-13-17(2)29-25(28-16)31-24(30-23(32)9-7-19-5-4-12-34-19)26-11-10-18-15-27-22-14-20(33-3)6-8-21(18)22/h4-9,12-15,27H,10-11H2,1-3H3,(H2,26,28,29,30,31,32)/b9-7+
InChIKeyCPXANJHXMOEVDX-VQHVLOKHSA-N
MW458.52 g/mol
LogP4.02
Rot. Bonds7

About (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide

(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 17038122) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID17038122
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc2c(CC/N=C(\NC(=O)/C=C/c3ccco3)Nc3nc(C)cc(C)n3)c[nH]c2c1
InChIInChI=1S/C25H26N6O3/c1-16-13-17(2)29-25(28-16)31-24(30-23(32)9-7-19-5-4-12-34-19)26-11-10-18-15-27-22-14-20(33-3)6-8-21(18)22/h4-9,12-15,27H,10-11H2,1-3H3,(H2,26,28,29,30,31,32)/b9-7+
InChIKeyCPXANJHXMOEVDX-VQHVLOKHSA-N
XLogP4.02
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17038121
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)urea
CID 17038126
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17038124
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 16584984
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2718739
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4873834
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(4-methylphenyl)sulfanylacetamide
CID 17354835
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4873887
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17089973
2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 4896847
3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide
CID 4873902

Frequently Asked Questions

What is the IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide (CID 17038122) is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide is COc1ccc2c(CC/N=C(\NC(=O)/C=C/c3ccco3)Nc3nc(C)cc(C)n3)c[nH]c2c1.
What is the InChIKey of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is CPXANJHXMOEVDX-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-16-13-17(2)29-25(28-16)31-24(30-23(32)9-7-19-5-4-12-34-19)26-11-10-18-15-27-22-14-20(33-3)6-8-21(18)22/h4-9,12-15,27H,10-11H2,1-3H3,(H2,26,28,29,30,31,32)/b9-7+.
What are the key properties of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 458.52 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 17038122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).