3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile

C14H21ClN4 — CID 80971580

IUPAC3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCc1c(Cl)nc(C(C)(C)C)nc1N(C)C(C)CC#N
InChIInChI=1S/C14H21ClN4/c1-9(7-8-16)19(6)12-10(2)11(15)17-13(18-12)14(3,4)5/h9H,7H2,1-6H3
InChIKeyGEWXDLCAGDWMTH-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.47
Rot. Bonds3

About 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile

3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile (PubChem CID 80971580) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
PubChem CID80971580
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
SMILESCc1c(Cl)nc(C(C)(C)C)nc1N(C)C(C)CC#N
InChIInChI=1S/C14H21ClN4/c1-9(7-8-16)19(6)12-10(2)11(15)17-13(18-12)14(3,4)5/h9H,7H2,1-6H3
InChIKeyGEWXDLCAGDWMTH-UHFFFAOYSA-N
XLogP3.47
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6-chloro-N,5-dimethyl-N-(2-propan-2-yloxyethyl)pyrimidin-4-amine
CID 81061593
2-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-propan-2-ylamino]ethanol
CID 80972296
1-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]-2-methylpropan-2-ol
CID 80978159
3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
CID 79073009
1-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-ethylamino]-2-methylpropan-2-ol
CID 80978477
3-[[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-methylamino]butanenitrile
CID 133402733
3-[(2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-yl)-methylamino]butanenitrile
CID 81005963
2-tert-butyl-4-N,5-dimethyl-4-N-pentan-3-ylpyrimidine-4,6-diamine
CID 80993344
2-[(6-chloro-2,5-dimethylpyrimidin-4-yl)-methylamino]propan-1-ol
CID 104553285
2-tert-butyl-6-chloro-N-(cyclobutylmethyl)-N,5-dimethylpyrimidin-4-amine
CID 80972664
N-benzyl-2-tert-butyl-6-chloro-N,5-dimethylpyrimidin-4-amine
CID 80973830
3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
The IUPAC name of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile (CID 80971580) is 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile.
What is the SMILES notation for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
The canonical SMILES for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile is Cc1c(Cl)nc(C(C)(C)C)nc1N(C)C(C)CC#N.
What is the InChIKey of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
The InChIKey is GEWXDLCAGDWMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-9(7-8-16)19(6)12-10(2)11(15)17-13(18-12)14(3,4)5/h9H,7H2,1-6H3.
What are the key properties of 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile?
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile has a molecular weight of 280.80 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-methylamino]butanenitrile is sourced from PubChem (CID 80971580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).