1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea

C10H17N5O — CID 71907564

IUPAC1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1cncnc1N
InChIInChI=1S/C10H17N5O/c1-2-3-4-13-10(16)14-6-8-5-12-7-15-9(8)11/h5,7H,2-4,6H2,1H3,(H2,11,12,15)(H2,13,14,16)
InChIKeySNBZRKLPODFHON-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.66
Rot. Bonds5

About 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea

1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea (PubChem CID 71907564) has the molecular formula C10H17N5O and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea.

Molecular Properties

Compound Name1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea
PubChem CID71907564
Molecular FormulaC10H17N5O
Molecular Weight223.28 g/mol
Exact Mass223.14
IUPAC Name1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea
SMILESCCCCNC(=O)NCc1cncnc1N
InChIInChI=1S/C10H17N5O/c1-2-3-4-13-10(16)14-6-8-5-12-7-15-9(8)11/h5,7H,2-4,6H2,1H3,(H2,11,12,15)(H2,13,14,16)
InChIKeySNBZRKLPODFHON-UHFFFAOYSA-N
XLogP0.66
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea?
The IUPAC name of 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea (CID 71907564) is 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea.
What is the SMILES notation for 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea?
The canonical SMILES for 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea is CCCCNC(=O)NCc1cncnc1N.
What is the InChIKey of 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea?
The InChIKey is SNBZRKLPODFHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O/c1-2-3-4-13-10(16)14-6-8-5-12-7-15-9(8)11/h5,7H,2-4,6H2,1H3,(H2,11,12,15)(H2,13,14,16).
What are the key properties of 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea?
1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea has a molecular weight of 223.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminopyrimidin-5-yl)methyl]-3-butylurea is sourced from PubChem (CID 71907564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).