2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine

C16H21ClN4 — CID 80985280

IUPAC2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4/c1-10-13(18)20-15(16(2,3)4)21-14(10)19-9-11-6-5-7-12(17)8-11/h5-8H,9H2,1-4H3,(H3,18,19,20,21)
InChIKeyLENLDRFCAGSPGC-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.93
Rot. Bonds3

About 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine

2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine (PubChem CID 80985280) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine
PubChem CID80985280
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCc1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4/c1-10-13(18)20-15(16(2,3)4)21-14(10)19-9-11-6-5-7-12(17)8-11/h5-8H,9H2,1-4H3,(H3,18,19,20,21)
InChIKeyLENLDRFCAGSPGC-UHFFFAOYSA-N
XLogP3.93
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(3-chlorophenyl)methyl]-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80985283
N-[(3-chlorophenyl)methyl]-3-methylpyridin-2-amine
CID 60704963
2-N-[(3-chlorophenyl)methyl]pyridine-2,3-diamine
CID 62537408
4-N-[(3-bromothiophen-2-yl)methyl]-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80992322
4-N-(5-bromo-2-chlorophenyl)-2-tert-butyl-5-methylpyrimidine-4,6-diamine
CID 80984109
2-tert-butyl-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80980689
2-tert-butyl-4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80976688
2-[(6-amino-2-tert-butyl-5-methylpyrimidin-4-yl)amino]ethanol
CID 80981481
2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
CID 82459346
3,5-dichloro-6-N-[(3-methylphenyl)methyl]pyridine-2,6-diamine
CID 102756384
2-[(3-chlorophenyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 62539424
4-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771771

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine (CID 80985280) is 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine is Cc1c(N)nc(C(C)(C)C)nc1NCc1cccc(Cl)c1.
What is the InChIKey of 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine?
The InChIKey is LENLDRFCAGSPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-10-13(18)20-15(16(2,3)4)21-14(10)19-9-11-6-5-7-12(17)8-11/h5-8H,9H2,1-4H3,(H3,18,19,20,21).
What are the key properties of 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine has a molecular weight of 304.82 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-[(3-chlorophenyl)methyl]-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80985280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).