2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine

C23H28N4O2 — CID 112934019

IUPAC2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nc(NCc2ccc(OC)c(OC)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C23H28N4O2/c1-5-16(2)25-23-26-19(18-9-7-6-8-10-18)14-22(27-23)24-15-17-11-12-20(28-3)21(13-17)29-4/h6-14,16H,5,15H2,1-4H3,(H2,24,25,26,27)
InChIKeyJZUFITFWNYCSCW-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.98
Rot. Bonds9

About 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine

2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine (PubChem CID 112934019) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
PubChem CID112934019
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1nc(NCc2ccc(OC)c(OC)c2)cc(-c2ccccc2)n1
InChIInChI=1S/C23H28N4O2/c1-5-16(2)25-23-26-19(18-9-7-6-8-10-18)14-22(27-23)24-15-17-11-12-20(28-3)21(13-17)29-4/h6-14,16H,5,15H2,1-4H3,(H2,24,25,26,27)
InChIKeyJZUFITFWNYCSCW-UHFFFAOYSA-N
XLogP4.98
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-butan-2-yl-4-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934005
2-N-[(2R)-butan-2-yl]-4-N-[(2-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 124748999
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112909090
4-N-[(4-methoxyphenyl)methyl]-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932810
4-N-[(3,4-dimethoxyphenyl)methyl]-2-N,2-N-diethyl-6-phenylpyrimidine-2,4-diamine
CID 112937591
3-N-butan-2-yl-5-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112940896
6-N-butyl-4-N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpyrimidine-4,6-diamine
CID 112879734
4-N-benzyl-2-N-butan-2-yl-6-methylpyrimidine-2,4-diamine
CID 112909056
2-N-cyclopropyl-4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112933130
2-N-butan-2-yl-4-N-(2-morpholin-4-ylethyl)-6-phenylpyrimidine-2,4-diamine
CID 112933992
2-N-[(4-methoxyphenyl)methyl]-4-N-(3-methylbutyl)-6-phenylpyrimidine-2,4-diamine
CID 112937070
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208

Frequently Asked Questions

What is the IUPAC name of 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine (CID 112934019) is 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine is CCC(C)Nc1nc(NCc2ccc(OC)c(OC)c2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
The InChIKey is JZUFITFWNYCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-5-16(2)25-23-26-19(18-9-7-6-8-10-18)14-22(27-23)24-15-17-11-12-20(28-3)21(13-17)29-4/h6-14,16H,5,15H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine?
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine has a molecular weight of 392.50 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112934019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).