1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea

C18H29N5O — CID 45180707

IUPAC1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C18H29N5O/c1-4-10-19-18(24)22-15(3)16-13-20-17(21-14(16)2)23-11-8-6-5-7-9-12-23/h4,13,15H,1,5-12H2,2-3H3,(H2,19,22,24)
InChIKeyMCQJMNHGVHHCCJ-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.10
Rot. Bonds5

About 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea

1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea (PubChem CID 45180707) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea.

Molecular Properties

Compound Name1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea
PubChem CID45180707
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea
SMILESC=CCNC(=O)NC(C)c1cnc(N2CCCCCCC2)nc1C
InChIInChI=1S/C18H29N5O/c1-4-10-19-18(24)22-15(3)16-13-20-17(21-14(16)2)23-11-8-6-5-7-9-12-23/h4,13,15H,1,5-12H2,2-3H3,(H2,19,22,24)
InChIKeyMCQJMNHGVHHCCJ-UHFFFAOYSA-N
XLogP3.10
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea?
The IUPAC name of 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea (CID 45180707) is 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea.
What is the SMILES notation for 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea?
The canonical SMILES for 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea is C=CCNC(=O)NC(C)c1cnc(N2CCCCCCC2)nc1C.
What is the InChIKey of 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea?
The InChIKey is MCQJMNHGVHHCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O/c1-4-10-19-18(24)22-15(3)16-13-20-17(21-14(16)2)23-11-8-6-5-7-9-12-23/h4,13,15H,1,5-12H2,2-3H3,(H2,19,22,24).
What are the key properties of 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea?
1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea has a molecular weight of 331.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl]-3-prop-2-enylurea is sourced from PubChem (CID 45180707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).