4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine

C16H26ClN3 — CID 63446591

IUPAC4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)C2CCCCC2C)c(CCl)n1
InChIInChI=1S/C16H26ClN3/c1-11(2)16-18-10-15(13(9-17)19-16)20(4)14-8-6-5-7-12(14)3/h10-12,14H,5-9H2,1-4H3
InChIKeyPMMZMQFNUSGXJX-UHFFFAOYSA-N
MW295.86 g/mol
LogP4.35
Rot. Bonds4

About 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine

4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine (PubChem CID 63446591) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
PubChem CID63446591
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)C2CCCCC2C)c(CCl)n1
InChIInChI=1S/C16H26ClN3/c1-11(2)16-18-10-15(13(9-17)19-16)20(4)14-8-6-5-7-12(14)3/h10-12,14H,5-9H2,1-4H3
InChIKeyPMMZMQFNUSGXJX-UHFFFAOYSA-N
XLogP4.35
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N,2-di(propan-2-yl)-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62086377
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62088161
4-(chloromethyl)-N-ethyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62088881
4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62089059
4-(chloromethyl)-2-propan-2-yl-N-propyl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
CID 62089060
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(3,3,3-trifluoropropyl)pyrimidin-5-amine
CID 65536189
4-(Chloromethyl)-2-propan-2-yl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 65536773
4-(Chloromethyl)-2-propan-2-yl-5-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 65537740
4-(chloromethyl)-N-(2,2-difluoroethyl)-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 116316705
5-Chloro-2-cyclohexyl-4-methylpyrimidine
CID 54061175
5-isocyano-N,4-dimethyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine
CID 59140959
5-Isocyano-4-methyl-2-[4-(1-methylpiperidin-4-yl)butyl]pyrimidine
CID 59140967

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine (CID 63446591) is 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine is CC(C)c1ncc(N(C)C2CCCCC2C)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is PMMZMQFNUSGXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-11(2)16-18-10-15(13(9-17)19-16)20(4)14-8-6-5-7-12(14)3/h10-12,14H,5-9H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 295.86 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 63446591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).