N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine

C16H26ClN3O — CID 103969249

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
SMILESCc1cc(OC(C)C)nc(NCC2(CCl)CCCCC2)n1
InChIInChI=1S/C16H26ClN3O/c1-12(2)21-14-9-13(3)19-15(20-14)18-11-16(10-17)7-5-4-6-8-16/h9,12H,4-8,10-11H2,1-3H3,(H,18,19,20)
InChIKeyBBXYDQCJCJQREW-UHFFFAOYSA-N
MW311.86 g/mol
LogP4.17
Rot. Bonds6

About N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine

N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine (PubChem CID 103969249) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
PubChem CID103969249
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
SMILESCc1cc(OC(C)C)nc(NCC2(CCl)CCCCC2)n1
InChIInChI=1S/C16H26ClN3O/c1-12(2)21-14-9-13(3)19-15(20-14)18-11-16(10-17)7-5-4-6-8-16/h9,12H,4-8,10-11H2,1-3H3,(H,18,19,20)
InChIKeyBBXYDQCJCJQREW-UHFFFAOYSA-N
XLogP4.17
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(aminomethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 103970503
1-[[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]methyl]cyclopentan-1-ol
CID 112637995
N-[(1-ethylcyclopentyl)methyl]-4-methoxy-6-methylpyrimidin-2-amine
CID 114125759
N-(cyclobutylmethyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112636641
4-methyl-N-(2-piperidin-1-ylethyl)-6-propan-2-yloxypyrimidin-2-amine
CID 115974823
N-(2-cyclopentylethyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112636873
N-(2-methoxypropyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 102698965
4-methyl-N-(2-methylsulfanylethyl)-6-propan-2-yloxypyrimidin-2-amine
CID 112637747
N-[3-(chloromethyl)pentan-3-yl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635636
N-[[1-(chloromethyl)cyclohexyl]methyl]-5,6-dimethyl-1,2,4-triazin-3-amine
CID 114787922
N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635672
N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635800

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine (CID 103969249) is N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine is Cc1cc(OC(C)C)nc(NCC2(CCl)CCCCC2)n1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The InChIKey is BBXYDQCJCJQREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-12(2)21-14-9-13(3)19-15(20-14)18-11-16(10-17)7-5-4-6-8-16/h9,12H,4-8,10-11H2,1-3H3,(H,18,19,20).
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine has a molecular weight of 311.86 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 103969249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).