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

C25H47N5O2 — CID 136704301

IUPAC1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1
InChIInChI=1S/C25H47N5O2/c1-4-7-10-11-12-13-14-15-16-17-18-26-25(32)29-24-27-22(21-23(31)28-24)30(19-8-5-2)20-9-6-3/h21H,4-20H2,1-3H3,(H3,26,27,28,29,31,32)
InChIKeyYFYWXZZZBFLBJW-UHFFFAOYSA-N
MW449.68 g/mol
LogP6.22
Rot. Bonds19

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 136704301) has the molecular formula C25H47N5O2 and a molecular weight of 449.68 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 CID136704301
Molecular FormulaC25H47N5O2
Molecular Weight449.68 g/mol
Exact Mass449.37
IUPAC Name1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea
SMILESCCCCCCCCCCCCNC(=O)Nc1nc(N(CCCC)CCCC)cc(=O)[nH]1
InChIInChI=1S/C25H47N5O2/c1-4-7-10-11-12-13-14-15-16-17-18-26-25(32)29-24-27-22(21-23(31)28-24)30(19-8-5-2)20-9-6-3/h21H,4-20H2,1-3H3,(H3,26,27,28,29,31,32)
InChIKeyYFYWXZZZBFLBJW-UHFFFAOYSA-N
XLogP6.22
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 56.22
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-(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 136704301) 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.
What is the InChIKey of 1-[4-(dibutylamino)-6-oxo-1H-pyrimidin-2-yl]-3-dodecylurea?
The InChIKey is YFYWXZZZBFLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N5O2/c1-4-7-10-11-12-13-14-15-16-17-18-26-25(32)29-24-27-22(21-23(31)28-24)30(19-8-5-2)20-9-6-3/h21H,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 449.68 g/mol, XLogP of 6.22, 19 rotatable bonds, 3 hydrogen bond donors, and 4 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 136704301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).