2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine

C16H21ClN4 — CID 80961780

IUPAC2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESCC(Nc1cc(N)nc(C(C)(C)C)n1)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4/c1-10(11-6-5-7-12(17)8-11)19-14-9-13(18)20-15(21-14)16(2,3)4/h5-10H,1-4H3,(H3,18,19,20,21)
InChIKeyOXANVUAQSYYOJA-UHFFFAOYSA-N
MW304.83 g/mol
LogP4.18
Rot. Bonds3

About 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine

2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 80961780) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID80961780
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESCC(Nc1cc(N)nc(C(C)(C)C)n1)c1cccc(Cl)c1
InChIInChI=1S/C16H21ClN4/c1-10(11-6-5-7-12(17)8-11)19-14-9-13(18)20-15(21-14)16(2,3)4/h5-10H,1-4H3,(H3,18,19,20,21)
InChIKeyOXANVUAQSYYOJA-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-N-[1-(3-chlorophenyl)ethyl]pyridine-2,6-diamine
CID 80646586
4-N-[1-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 113221029
N-[1-(3-chlorophenyl)ethyl]-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80896965
6-N-[1-(3-chlorophenyl)ethyl]-2-N-propylpyridine-2,6-diamine
CID 80802405
4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4,6-triamine
CID 80801904
4-N-(1-phenylethyl)pyrimidine-2,4,6-triamine
CID 80769538
4-N-[1-(3-chlorophenyl)ethyl]-2-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80784552
2,6-dichloro-1-N-[1-(3-chlorophenyl)ethyl]benzene-1,4-diamine
CID 106890129
5-N-[1-(3-chlorophenyl)ethyl]-1,2-thiazole-3,5-diamine
CID 103359303
2-tert-butyl-4-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]pyrimidine-4,6-diamine
CID 80962108
4-N-[1-(3-chlorophenyl)ethyl]pyridine-3,4-diamine
CID 54964841
3-N-[(1R)-1-(3-chlorophenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 146673450

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine (CID 80961780) is 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine is CC(Nc1cc(N)nc(C(C)(C)C)n1)c1cccc(Cl)c1.
What is the InChIKey of 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is OXANVUAQSYYOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-10(11-6-5-7-12(17)8-11)19-14-9-13(18)20-15(21-14)16(2,3)4/h5-10H,1-4H3,(H3,18,19,20,21).
What are the key properties of 2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine?
2-tert-butyl-4-N-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 304.83 g/mol, XLogP of 4.18, 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-[1-(3-chlorophenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80961780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).