4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one

C18H25N3O2 — CID 123597128

IUPAC4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILES[H]/N=C(\CC)C1CC1COc1nc(C)ncc1C1CCC(=O)CC1
InChIInChI=1S/C18H25N3O2/c1-3-17(19)15-8-13(15)10-23-18-16(9-20-11(2)21-18)12-4-6-14(22)7-5-12/h9,12-13,15,19H,3-8,10H2,1-2H3/b19-17+
InChIKeyLXHCNDXSGAOFNN-HTXNQAPBSA-N
MW315.42 g/mol
LogP3.46
Rot. Bonds6

About 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one

4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one (PubChem CID 123597128) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one
PubChem CID123597128
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one
SMILES[H]/N=C(\CC)C1CC1COc1nc(C)ncc1C1CCC(=O)CC1
InChIInChI=1S/C18H25N3O2/c1-3-17(19)15-8-13(15)10-23-18-16(9-20-11(2)21-18)12-4-6-14(22)7-5-12/h9,12-13,15,19H,3-8,10H2,1-2H3/b19-17+
InChIKeyLXHCNDXSGAOFNN-HTXNQAPBSA-N
XLogP3.46
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one (CID 123597128) is 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one is [H]/N=C(\CC)C1CC1COc1nc(C)ncc1C1CCC(=O)CC1.
What is the InChIKey of 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is LXHCNDXSGAOFNN-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-3-17(19)15-8-13(15)10-23-18-16(9-20-11(2)21-18)12-4-6-14(22)7-5-12/h9,12-13,15,19H,3-8,10H2,1-2H3/b19-17+.
What are the key properties of 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one?
4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 315.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 123597128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).