1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

C20H29N7O2 — CID 118591566

About 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea

1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (PubChem CID 118591566) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
• PubChem CID: 118591566
• Molecular Formula: C20H29N7O2
• Molecular Weight: 399.50 g/mol
• Exact Mass: 399.24
• IUPAC Name: 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea
• SMILES: Cc1ccccc1NC(=O)Nc1ncc(N2CCCN(CCCN)CC2)c(=O)[nH]1
• InChI: InChI=1S/C20H29N7O2/c1-15-6-2-3-7-16(15)23-20(29)25-19-22-14-17(18(28)24-19)27-11-5-10-26(12-13-27)9-4-8-21/h2-3,6-7,14H,4-5,8-13,21H2,1H3,(H3,22,23,24,25,28,29)
• InChIKey: WRIIMITYTBLSRJ-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 119.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.50
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?

The IUPAC name of 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea (CID 118591566) is 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea.

What is the SMILES notation for 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?

The canonical SMILES for 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)Nc1ncc(N2CCCN(CCCN)CC2)c(=O)[nH]1.

What is the InChIKey of 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?

The InChIKey is WRIIMITYTBLSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-15-6-2-3-7-16(15)23-20(29)25-19-22-14-17(18(28)24-19)27-11-5-10-26(12-13-27)9-4-8-21/h2-3,6-7,14H,4-5,8-13,21H2,1H3,(H3,22,23,24,25,28,29).

What are the key properties of 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea?

1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea has a molecular weight of 399.50 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 118591566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).