1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea

C28H35N7O — CID 17089885

IUPAC1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C28H35N7O/c1-17-9-18(2)32-26(31-17)33-25(29-8-7-22-16-30-24-6-4-3-5-23(22)24)34-27(36)35-28-13-19-10-20(14-28)12-21(11-19)15-28/h3-6,9,16,19-21,30H,7-8,10-15H2,1-2H3,(H3,29,31,32,33,34,35,36)
InChIKeyMUOSSXDHACGTBP-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.85
Rot. Bonds5

About 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea

1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea (PubChem CID 17089885) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
PubChem CID17089885
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C28H35N7O/c1-17-9-18(2)32-26(31-17)33-25(29-8-7-22-16-30-24-6-4-3-5-23(22)24)34-27(36)35-28-13-19-10-20(14-28)12-21(11-19)15-28/h3-6,9,16,19-21,30H,7-8,10-15H2,1-2H3,(H3,29,31,32,33,34,35,36)
InChIKeyMUOSSXDHACGTBP-UHFFFAOYSA-N
XLogP4.85
TPSA107.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea
CID 17088965
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037
2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 4896847
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 2947810
(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
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chlorophenyl)urea
CID 4873895
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089867
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-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089881
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 16584828
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea (CID 17089885) is 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea is Cc1cc(C)nc(N/C(=N\CCc2c[nH]c3ccccc23)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
The InChIKey is MUOSSXDHACGTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-17-9-18(2)32-26(31-17)33-25(29-8-7-22-16-30-24-6-4-3-5-23(22)24)34-27(36)35-28-13-19-10-20(14-28)12-21(11-19)15-28/h3-6,9,16,19-21,30H,7-8,10-15H2,1-2H3,(H3,29,31,32,33,34,35,36).
What are the key properties of 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea?
1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea has a molecular weight of 485.64 g/mol, XLogP of 4.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea is sourced from PubChem (CID 17089885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).