1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea

C23H32N8O — CID 16645873

IUPAC1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\CCc2cnc[nH]2)NC(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C23H32N8O/c1-13-5-14(2)28-22(27-13)30-21(25-4-3-19-11-24-12-26-19)31-23(32)29-20-17-7-15-6-16(9-17)10-18(20)8-15/h5,11-12,15-18,20H,3-4,6-10H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31,32)
InChIKeyHFEORSBCDLZJAV-UHFFFAOYSA-N
MW436.56 g/mol
LogP2.95
Rot. Bonds5

About 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea

1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea (PubChem CID 16645873) has the molecular formula C23H32N8O and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea
PubChem CID16645873
Molecular FormulaC23H32N8O
Molecular Weight436.56 g/mol
Exact Mass436.27
IUPAC Name1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea
SMILESCc1cc(C)nc(N/C(=N\CCc2cnc[nH]2)NC(=O)NC2C3CC4CC(C3)CC2C4)n1
InChIInChI=1S/C23H32N8O/c1-13-5-14(2)28-22(27-13)30-21(25-4-3-19-11-24-12-26-19)31-23(32)29-20-17-7-15-6-16(9-17)10-18(20)8-15/h5,11-12,15-18,20H,3-4,6-10H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31,32)
InChIKeyHFEORSBCDLZJAV-UHFFFAOYSA-N
XLogP2.95
TPSA119.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-cyclopropyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089238
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089216
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 16584027
1-(2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089225
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17089228
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 16584044
1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]urea
CID 17088965
N-[2-(1H-imidazol-5-yl)ethyl]adamantan-2-amine
CID 65232016
1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
CID 17089885
N-[N'-[2-(1H-imidazol-5-yl)ethyl]-N-(2-phenylphenyl)carbamimidoyl]-3-methylbenzamide
CID 90934781
1-amino-3-ethyl-2-[2-(1H-imidazol-5-yl)ethyl]guanidine
CID 104886521
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)urea
CID 17038126

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea?
The IUPAC name of 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea (CID 16645873) is 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea.
What is the SMILES notation for 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea?
The canonical SMILES for 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea is Cc1cc(C)nc(N/C(=N\CCc2cnc[nH]2)NC(=O)NC2C3CC4CC(C3)CC2C4)n1.
What is the InChIKey of 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea?
The InChIKey is HFEORSBCDLZJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O/c1-13-5-14(2)28-22(27-13)30-21(25-4-3-19-11-24-12-26-19)31-23(32)29-20-17-7-15-6-16(9-17)10-18(20)8-15/h5,11-12,15-18,20H,3-4,6-10H2,1-2H3,(H,24,26)(H3,25,27,28,29,30,31,32).
What are the key properties of 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea?
1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea has a molecular weight of 436.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]urea is sourced from PubChem (CID 16645873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).