N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine

C13H22ClN3O — CID 112635787

IUPACN-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine
SMILESCCCOc1cc(C)nc(NCC(C)(C)CCl)n1
InChIInChI=1S/C13H22ClN3O/c1-5-6-18-11-7-10(2)16-12(17-11)15-9-13(3,4)8-14/h7H,5-6,8-9H2,1-4H3,(H,15,16,17)
InChIKeyDQTWKNPEYZTRRW-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.25
Rot. Bonds7

About N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine

N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine (PubChem CID 112635787) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine
PubChem CID112635787
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine
SMILESCCCOc1cc(C)nc(NCC(C)(C)CCl)n1
InChIInChI=1S/C13H22ClN3O/c1-5-6-18-11-7-10(2)16-12(17-11)15-9-13(3,4)8-14/h7H,5-6,8-9H2,1-4H3,(H,15,16,17)
InChIKeyDQTWKNPEYZTRRW-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

2-methyl-1-N-(4-methyl-6-propoxypyrimidin-2-yl)propane-1,2-diamine
CID 112635096
4-methyl-N-prop-2-enyl-6-propoxypyrimidin-2-amine
CID 112637443
N-hexyl-4-methyl-6-propoxypyrimidin-2-amine
CID 112637799
N-(3-methoxypropyl)-4-methyl-6-propoxypyrimidin-2-amine
CID 112636619
3-methyl-3-[(4-methyl-6-propoxypyrimidin-2-yl)amino]pentan-1-ol
CID 106177820
1,1-dimethyl-2-(4-methyl-6-propoxypyrimidin-2-yl)hydrazine
CID 112638424
4-methyl-N-propan-2-yl-6-propoxypyrimidin-2-amine
CID 112636364
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-methyl-6-propoxypyrimidin-2-amine
CID 106374140
4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-6-propoxypyrimidin-2-amine
CID 112636987
N'-(2-methoxyethyl)-N'-methyl-N-(4-methyl-6-propoxypyrimidin-2-yl)ethane-1,2-diamine
CID 115974987
N-ethyl-4-hexoxy-6-methylpyrimidin-2-amine
CID 80861146
4-methyl-N-[(4-methylthiophen-3-yl)methyl]-6-propoxypyrimidin-2-amine
CID 112638235

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine (CID 112635787) is N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine is CCCOc1cc(C)nc(NCC(C)(C)CCl)n1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine?
The InChIKey is DQTWKNPEYZTRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-5-6-18-11-7-10(2)16-12(17-11)15-9-13(3,4)8-14/h7H,5-6,8-9H2,1-4H3,(H,15,16,17).
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine?
N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine has a molecular weight of 271.79 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-4-methyl-6-propoxypyrimidin-2-amine is sourced from PubChem (CID 112635787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).