2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

C12H17ClN6 — CID 80950966

IUPAC2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
SMILESCn1cnnc1CNc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H17ClN6/c1-12(2,3)11-16-8(13)5-9(17-11)14-6-10-18-15-7-19(10)4/h5,7H,6H2,1-4H3,(H,14,16,17)
InChIKeyOCVPMGHEWFEGIV-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.17
Rot. Bonds3

About 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine

2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine (PubChem CID 80950966) has the molecular formula C12H17ClN6 and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
PubChem CID80950966
Molecular FormulaC12H17ClN6
Molecular Weight280.76 g/mol
Exact Mass280.12
IUPAC Name2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
SMILESCn1cnnc1CNc1cc(Cl)nc(C(C)(C)C)n1
InChIInChI=1S/C12H17ClN6/c1-12(2,3)11-16-8(13)5-9(17-11)14-6-10-18-15-7-19(10)4/h5,7H,6H2,1-4H3,(H,14,16,17)
InChIKeyOCVPMGHEWFEGIV-UHFFFAOYSA-N
XLogP2.17
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-phenylpyrimidin-4-amine
CID 115914776
6-N-ethyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771685
4,6-dichloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3,5-triazin-2-amine
CID 62869757
6-N,2-diethyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidine-4,6-diamine
CID 80935263
4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-propan-2-ylpyrimidine-4,6-diamine
CID 80957442
N,2-ditert-butyl-6-chloropyrimidin-4-amine
CID 80948203
2-tert-butyl-6-chloro-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80953905
2-tert-butyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 80948792
methyl 4-methyl-6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-2-carboxylate
CID 66287047
2-tert-butyl-6-chloro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
CID 106193343
2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 57113449
2-tert-butyl-6-chloro-N-(4-imidazol-1-ylbutyl)pyrimidin-4-amine
CID 80946117

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine (CID 80950966) is 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine is Cn1cnnc1CNc1cc(Cl)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
The InChIKey is OCVPMGHEWFEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6/c1-12(2,3)11-16-8(13)5-9(17-11)14-6-10-18-15-7-19(10)4/h5,7H,6H2,1-4H3,(H,14,16,17).
What are the key properties of 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine has a molecular weight of 280.76 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 80950966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).