1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea

C16H24N4O — CID 164629970

IUPAC1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea
SMILESO=C(NCc1ncccn1)NC[C@H]1C[C@@H]1C1CCCCC1
InChIInChI=1S/C16H24N4O/c21-16(20-11-15-17-7-4-8-18-15)19-10-13-9-14(13)12-5-2-1-3-6-12/h4,7-8,12-14H,1-3,5-6,9-11H2,(H2,19,20,21)/t13-,14-/m1/s1
InChIKeySEHDNLYPEPBUAI-ZIAGYGMSSA-N
MW288.39 g/mol
LogP2.49
Rot. Bonds5

About 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea

1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea (PubChem CID 164629970) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea
PubChem CID164629970
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea
SMILESO=C(NCc1ncccn1)NC[C@H]1C[C@@H]1C1CCCCC1
InChIInChI=1S/C16H24N4O/c21-16(20-11-15-17-7-4-8-18-15)19-10-13-9-14(13)12-5-2-1-3-6-12/h4,7-8,12-14H,1-3,5-6,9-11H2,(H2,19,20,21)/t13-,14-/m1/s1
InChIKeySEHDNLYPEPBUAI-ZIAGYGMSSA-N
XLogP2.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea?
The IUPAC name of 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea (CID 164629970) is 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea.
What is the SMILES notation for 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea?
The canonical SMILES for 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea is O=C(NCc1ncccn1)NC[C@H]1C[C@@H]1C1CCCCC1.
What is the InChIKey of 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea?
The InChIKey is SEHDNLYPEPBUAI-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H24N4O/c21-16(20-11-15-17-7-4-8-18-15)19-10-13-9-14(13)12-5-2-1-3-6-12/h4,7-8,12-14H,1-3,5-6,9-11H2,(H2,19,20,21)/t13-,14-/m1/s1.
What are the key properties of 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea?
1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea has a molecular weight of 288.39 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-cyclohexylcyclopropyl]methyl]-3-(pyrimidin-2-ylmethyl)urea is sourced from PubChem (CID 164629970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).