2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine

C16H21ClN4 — CID 82459346

IUPAC2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
SMILESCc1ccc(CNc2nc(C(C)(C)C)nc(Cl)c2N)cc1
InChIInChI=1S/C16H21ClN4/c1-10-5-7-11(8-6-10)9-19-14-12(18)13(17)20-15(21-14)16(2,3)4/h5-8H,9,18H2,1-4H3,(H,19,20,21)
InChIKeyKILTWMBAKJXAAN-UHFFFAOYSA-N
MW304.83 g/mol
LogP3.93
Rot. Bonds3

About 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine

2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine (PubChem CID 82459346) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
PubChem CID82459346
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine
SMILESCc1ccc(CNc2nc(C(C)(C)C)nc(Cl)c2N)cc1
InChIInChI=1S/C16H21ClN4/c1-10-5-7-11(8-6-10)9-19-14-12(18)13(17)20-15(21-14)16(2,3)4/h5-8H,9,18H2,1-4H3,(H,19,20,21)
InChIKeyKILTWMBAKJXAAN-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 ≤ 500304.83
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine (CID 82459346) is 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine is Cc1ccc(CNc2nc(C(C)(C)C)nc(Cl)c2N)cc1.
What is the InChIKey of 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine?
The InChIKey is KILTWMBAKJXAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-10-5-7-11(8-6-10)9-19-14-12(18)13(17)20-15(21-14)16(2,3)4/h5-8H,9,18H2,1-4H3,(H,19,20,21).
What are the key properties of 2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine?
2-tert-butyl-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine has a molecular weight of 304.83 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-6-chloro-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 82459346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).