N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine

C14H24ClN3O — CID 107156071

IUPACN-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCC(Cl)CC(C)(C)C)n1
InChIInChI=1S/C14H24ClN3O/c1-10(2)19-12-6-7-16-13(18-12)17-9-11(15)8-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,16,17,18)
InChIKeyCIMBOFQGRPBDAH-UHFFFAOYSA-N
MW285.82 g/mol
LogP3.72
Rot. Bonds6

About N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine

N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine (PubChem CID 107156071) has the molecular formula C14H24ClN3O and a molecular weight of 285.82 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine
PubChem CID107156071
Molecular FormulaC14H24ClN3O
Molecular Weight285.82 g/mol
Exact Mass285.16
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine
SMILESCC(C)Oc1ccnc(NCC(Cl)CC(C)(C)C)n1
InChIInChI=1S/C14H24ClN3O/c1-10(2)19-12-6-7-16-13(18-12)17-9-11(15)8-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,16,17,18)
InChIKeyCIMBOFQGRPBDAH-UHFFFAOYSA-N
XLogP3.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 53.72
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-(2-chloro-2-cyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112639309
N-(2,2-dicyclopropylethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112638038
2-methyl-3-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636067
4-propan-2-yloxy-N-propylpyrimidin-2-amine
CID 80860726
N-(1-chloropropan-2-yl)-4-propan-2-yloxypyrimidin-2-amine
CID 112639274
N-(2-methoxyethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636373
4-propan-2-yloxy-N-prop-2-enylpyrimidin-2-amine
CID 112637442
N-(4-methylpentyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636998
2,2-difluoro-N'-(4-propan-2-yloxypyrimidin-2-yl)propane-1,3-diamine
CID 114384250
N-[2-(2-aminoethoxy)ethyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112639457
N-[(4-aminophenyl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112638872
N-[(3-chlorocyclobutyl)methyl]-4-propan-2-yloxypyrimidin-2-amine
CID 112639325

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine (CID 107156071) is N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine is CC(C)Oc1ccnc(NCC(Cl)CC(C)(C)C)n1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine?
The InChIKey is CIMBOFQGRPBDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O/c1-10(2)19-12-6-7-16-13(18-12)17-9-11(15)8-14(3,4)5/h6-7,10-11H,8-9H2,1-5H3,(H,16,17,18).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine?
N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine has a molecular weight of 285.82 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-4-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 107156071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).