N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine

C13H22ClN3O — CID 112635672

IUPACN-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
SMILESCc1cc(OC(C)C)nc(NC(CCl)C(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-8(2)11(7-14)16-13-15-10(5)6-12(17-13)18-9(3)4/h6,8-9,11H,7H2,1-5H3,(H,15,16,17)
InChIKeyLWDAGUXWNSAJKC-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.25
Rot. Bonds6

About N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine

N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine (PubChem CID 112635672) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
PubChem CID112635672
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
SMILESCc1cc(OC(C)C)nc(NC(CCl)C(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-8(2)11(7-14)16-13-15-10(5)6-12(17-13)18-9(3)4/h6,8-9,11H,7H2,1-5H3,(H,15,16,17)
InChIKeyLWDAGUXWNSAJKC-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.25
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

4-methyl-N-(3-methylbutan-2-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 112636615
N-(4-chlorobutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635800
N-[3-(chloromethyl)pentan-3-yl]-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 112635636
2-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 112638162
4-methyl-N-pent-4-en-2-yl-6-propan-2-yloxypyrimidin-2-amine
CID 113466642
1-N,1-N-diethyl-2-N-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)propane-1,2-diamine
CID 115974900
4-methyl-2-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentan-1-ol
CID 112637072
(2S)-2-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 114982569
3-[(4-methyl-6-propan-2-yloxypyrimidin-2-yl)amino]pentan-1-ol
CID 113495849
4-methyl-N-(1-phenylpropan-2-yl)-6-propan-2-yloxypyrimidin-2-amine
CID 115975028
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 79246753
N-(2-methoxypropyl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine
CID 102698965

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The IUPAC name of N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine (CID 112635672) is N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine.
What is the SMILES notation for N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The canonical SMILES for N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine is Cc1cc(OC(C)C)nc(NC(CCl)C(C)C)n1.
What is the InChIKey of N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
The InChIKey is LWDAGUXWNSAJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-8(2)11(7-14)16-13-15-10(5)6-12(17-13)18-9(3)4/h6,8-9,11H,7H2,1-5H3,(H,15,16,17).
What are the key properties of N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine?
N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylbutan-2-yl)-4-methyl-6-propan-2-yloxypyrimidin-2-amine is sourced from PubChem (CID 112635672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).