1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea

C50H94N10O4 — CID 139249179

IUPAC1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1.CCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1
InChIInChI=1S/2C25H47N5O2/c2*1-4-7-10-11-12-13-14-15-16-17-18-26-25(32)29-24-27-22(21-23(31)28-24)30(19-8-5-2)20-9-6-3/h2*21H,4-20H2,1-3H3,(H3,26,27,28,29,31,32)
InChIKeyBKDLUVXREVNZFY-UHFFFAOYSA-N
MW899.37 g/mol
LogP12.44
Rot. Bonds38

About 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea

1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea (PubChem CID 139249179) has the molecular formula C50H94N10O4 and a molecular weight of 899.37 g/mol. Its IUPAC name is 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea.

Molecular Properties

Compound Name1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea
PubChem CID139249179
Molecular FormulaC50H94N10O4
Molecular Weight899.37 g/mol
Exact Mass898.75
IUPAC Name1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1.CCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1
InChIInChI=1S/2C25H47N5O2/c2*1-4-7-10-11-12-13-14-15-16-17-18-26-25(32)29-24-27-22(21-23(31)28-24)30(19-8-5-2)20-9-6-3/h2*21H,4-20H2,1-3H3,(H3,26,27,28,29,31,32)
InChIKeyBKDLUVXREVNZFY-UHFFFAOYSA-N
XLogP12.44
TPSA180.24 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.37
LogP ≤ 512.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea?
The IUPAC name of 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea (CID 139249179) is 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea.
What is the SMILES notation for 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea?
The canonical SMILES for 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea is CCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1.CCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1.
What is the InChIKey of 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea?
The InChIKey is BKDLUVXREVNZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H47N5O2/c2*1-4-7-10-11-12-13-14-15-16-17-18-26-25(32)29-24-27-22(21-23(31)28-24)30(19-8-5-2)20-9-6-3/h2*21H,4-20H2,1-3H3,(H3,26,27,28,29,31,32).
What are the key properties of 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea?
1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea has a molecular weight of 899.37 g/mol, XLogP of 12.44, 38 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea is sourced from PubChem (CID 139249179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).