1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

C20H32N8O4 — CID 139249177

IUPAC1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/2C10H16N4O2/c2*1-3-4-5-11-10(16)14-9-12-7(2)6-8(15)13-9/h2*6H,3-5H2,1-2H3,(H3,11,12,13,14,15,16)
InChIKeyGNTOSJTYUQPBSZ-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.00
Rot. Bonds8

About 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea

1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (PubChem CID 139249177) has the molecular formula C20H32N8O4 and a molecular weight of 448.53 g/mol. Its IUPAC name is 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
PubChem CID139249177
Molecular FormulaC20H32N8O4
Molecular Weight448.53 g/mol
Exact Mass448.25
IUPAC Name1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea
SMILESCCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1
InChIInChI=1S/2C10H16N4O2/c2*1-3-4-5-11-10(16)14-9-12-7(2)6-8(15)13-9/h2*6H,3-5H2,1-2H3,(H3,11,12,13,14,15,16)
InChIKeyGNTOSJTYUQPBSZ-UHFFFAOYSA-N
XLogP2.00
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 52.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The IUPAC name of 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea (CID 139249177) is 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The canonical SMILES for 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.CCCCNC(=O)Nc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
The InChIKey is GNTOSJTYUQPBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H16N4O2/c2*1-3-4-5-11-10(16)14-9-12-7(2)6-8(15)13-9/h2*6H,3-5H2,1-2H3,(H3,11,12,13,14,15,16).
What are the key properties of 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea?
1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea has a molecular weight of 448.53 g/mol, XLogP of 2.00, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)urea is sourced from PubChem (CID 139249177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).