2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine

C16H21ClN4 — CID 80956206

IUPAC2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2ccc(Cl)cc2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H21ClN4/c1-5-18-13-10-14(21-15(20-13)16(2,3)4)19-12-8-6-11(17)7-9-12/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyABDWMOOLWACNCO-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.60
Rot. Bonds4

About 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine

2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine (PubChem CID 80956206) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
PubChem CID80956206
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine
SMILESCCNc1cc(Nc2ccc(Cl)cc2)nc(C(C)(C)C)n1
InChIInChI=1S/C16H21ClN4/c1-5-18-13-10-14(21-15(20-13)16(2,3)4)19-12-8-6-11(17)7-9-12/h6-10H,5H2,1-4H3,(H2,18,19,20,21)
InChIKeyABDWMOOLWACNCO-UHFFFAOYSA-N
XLogP4.60
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine (CID 80956206) is 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine is CCNc1cc(Nc2ccc(Cl)cc2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
The InChIKey is ABDWMOOLWACNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-5-18-13-10-14(21-15(20-13)16(2,3)4)19-12-8-6-11(17)7-9-12/h6-10H,5H2,1-4H3,(H2,18,19,20,21).
What are the key properties of 2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine?
2-tert-butyl-4-N-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine has a molecular weight of 304.82 g/mol, XLogP of 4.60, 4 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-(4-chlorophenyl)-6-N-ethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80956206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).