1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea

C24H31N9O4 — CID 136600293

About 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea (PubChem CID 136600293) has the molecular formula C24H31N9O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea.

Molecular Properties

• Compound Name: 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea
• PubChem CID: 136600293
• Molecular Formula: C24H31N9O4
• Molecular Weight: 509.57 g/mol
• Exact Mass: 509.25
• IUPAC Name: 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea
• SMILES: Cc1cc(=O)[nH]c(NC(=O)NCCCN(CCCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccccc2)n1
• InChI: InChI=1S/C24H31N9O4/c1-16-14-19(34)29-21(27-16)31-23(36)25-10-6-12-33(18-8-4-3-5-9-18)13-7-11-26-24(37)32-22-28-17(2)15-20(35)30-22/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H3,25,27,29,31,34,36)(H3,26,28,30,32,35,37)
• InChIKey: BXNBMDIJGMUVLI-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 177.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.57
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea?

The IUPAC name of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea (CID 136600293) is 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea.

What is the SMILES notation for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea?

The canonical SMILES for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea is Cc1cc(=O)[nH]c(NC(=O)NCCCN(CCCNC(=O)Nc2nc(C)cc(=O)[nH]2)c2ccccc2)n1.

What is the InChIKey of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea?

The InChIKey is BXNBMDIJGMUVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9O4/c1-16-14-19(34)29-21(27-16)31-23(36)25-10-6-12-33(18-8-4-3-5-9-18)13-7-11-26-24(37)32-22-28-17(2)15-20(35)30-22/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3,(H3,25,27,29,31,34,36)(H3,26,28,30,32,35,37).

What are the key properties of 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea?

1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea has a molecular weight of 509.57 g/mol, XLogP of 1.70, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-[3-[N-[3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]propyl]anilino]propyl]urea is sourced from PubChem (CID 136600293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).