1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea

C27H35N7O2 — CID 166632056

IUPAC1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea
SMILESCc1ccc(/N=C(\NO)c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3cncnc3)c2)cc1
InChIInChI=1S/C27H35N7O2/c1-18(2)15-34(16-19(3)4)25-11-8-21(26(33-36)30-22-9-6-20(5)7-10-22)12-24(25)32-27(35)31-23-13-28-17-29-14-23/h6-14,17-19,36H,15-16H2,1-5H3,(H,30,33)(H2,31,32,35)
InChIKeyCVTQVFYPEYMMTQ-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.60
Rot. Bonds9

About 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea

1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea (PubChem CID 166632056) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea.

Molecular Properties

Compound Name1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea
PubChem CID166632056
Molecular FormulaC27H35N7O2
Molecular Weight489.62 g/mol
Exact Mass489.29
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea
SMILESCc1ccc(/N=C(\NO)c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3cncnc3)c2)cc1
InChIInChI=1S/C27H35N7O2/c1-18(2)15-34(16-19(3)4)25-11-8-21(26(33-36)30-22-9-6-20(5)7-10-22)12-24(25)32-27(35)31-23-13-28-17-29-14-23/h6-14,17-19,36H,15-16H2,1-5H3,(H,30,33)(H2,31,32,35)
InChIKeyCVTQVFYPEYMMTQ-UHFFFAOYSA-N
XLogP5.60
TPSA114.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.60
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea?
The IUPAC name of 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea (CID 166632056) is 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea.
What is the SMILES notation for 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea?
The canonical SMILES for 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea is Cc1ccc(/N=C(\NO)c2ccc(N(CC(C)C)CC(C)C)c(NC(=O)Nc3cncnc3)c2)cc1.
What is the InChIKey of 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea?
The InChIKey is CVTQVFYPEYMMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-18(2)15-34(16-19(3)4)25-11-8-21(26(33-36)30-22-9-6-20(5)7-10-22)12-24(25)32-27(35)31-23-13-28-17-29-14-23/h6-14,17-19,36H,15-16H2,1-5H3,(H,30,33)(H2,31,32,35).
What are the key properties of 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea?
1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea has a molecular weight of 489.62 g/mol, XLogP of 5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(2-methylpropyl)amino]-5-[N-hydroxy-N'-(4-methylphenyl)carbamimidoyl]phenyl]-3-pyrimidin-5-ylurea is sourced from PubChem (CID 166632056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).