2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine

C13H22ClN3O — CID 80951123

IUPAC2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine
SMILESCOCCCN(C)c1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-13(2,3)12-15-10(14)9-11(16-12)17(4)7-6-8-18-5/h9H,6-8H2,1-5H3
InChIKeyLFKLEAIJYDKDKP-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.90
Rot. Bonds5

About 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine

2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine (PubChem CID 80951123) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine
PubChem CID80951123
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine
SMILESCOCCCN(C)c1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C13H22ClN3O/c1-13(2,3)12-15-10(14)9-11(16-12)17(4)7-6-8-18-5/h9H,6-8H2,1-5H3
InChIKeyLFKLEAIJYDKDKP-UHFFFAOYSA-N
XLogP2.90
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-chloro-N-methyl-N-propylpyrimidin-4-amine
CID 80953907
2-tert-butyl-6-chloro-N-methyl-N-(2-propan-2-yloxyethyl)pyrimidin-4-amine
CID 81061412
6-chloro-N-(3-methoxypropyl)-N-methyl-2-methylsulfanylpyrimidin-4-amine
CID 80546845
2-tert-butyl-6-chloro-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)pyrimidin-4-amine
CID 80945315
2-tert-butyl-4-N-(2-methoxyethyl)-4-N-methylpyrimidine-4,6-diamine
CID 80961639
2-tert-butyl-6-chloro-N-(1-cyclopropylethyl)-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80945319
6-hydrazinyl-N-(3-methoxypropyl)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775663
2-tert-butyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80948792
2-tert-butyl-6-chloro-N-ethyl-N-propylpyrimidin-4-amine
CID 80953542
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butyl-6-chloro-N-methylpyrimidin-4-amine
CID 80953513
5-chloro-4-(chloromethyl)-N-(3-methoxypropyl)-N-methylpyridin-2-amine
CID 114921039
2-tert-butyl-6-chloro-N-methyl-N-pentan-2-ylpyrimidin-4-amine
CID 80953844

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine (CID 80951123) is 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine is COCCCN(C)c1cc(Cl)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine?
The InChIKey is LFKLEAIJYDKDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-13(2,3)12-15-10(14)9-11(16-12)17(4)7-6-8-18-5/h9H,6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine?
2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine has a molecular weight of 271.79 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-(3-methoxypropyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 80951123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).