2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine

C23H27FN4 — CID 112920555

IUPAC2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2ccccc2F)nc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C23H27FN4/c1-17(2)28(16-19-9-5-4-6-10-19)23-26-18(3)15-22(27-23)25-14-13-20-11-7-8-12-21(20)24/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,26,27)
InChIKeyJMQWONUEJQHHMK-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.99
Rot. Bonds8

About 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine

2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 112920555) has the molecular formula C23H27FN4 and a molecular weight of 378.50 g/mol. Its IUPAC name is 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID112920555
Molecular FormulaC23H27FN4
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Name2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2ccccc2F)nc(N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C23H27FN4/c1-17(2)28(16-19-9-5-4-6-10-19)23-26-18(3)15-22(27-23)25-14-13-20-11-7-8-12-21(20)24/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,26,27)
InChIKeyJMQWONUEJQHHMK-UHFFFAOYSA-N
XLogP4.99
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-benzyl-6-methyl-2-N,4-N-di(propan-2-yl)pyrimidine-2,4-diamine
CID 112907142
2-N-benzyl-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112925140
4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908693
2-N-benzyl-4-N-cyclohexyl-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112910397
2-N-benzyl-4-N-(2-phenylethyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112893961
2-N-[2-(2-fluorophenyl)ethyl]-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908501
N-[2-(2-fluorophenyl)ethyl]-6-methylpyridazin-3-amine
CID 61311370
4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914664
2-N-benzyl-4-N-[2-(dimethylamino)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112912774
2-N-benzyl-4-N-[2-(3-chlorophenyl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112917093
6-chloro-N-[2-(2-fluorophenyl)ethyl]-2-propan-2-ylpyrimidin-4-amine
CID 80954051
2-N-[4-(diethylamino)phenyl]-4-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920616

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine (CID 112920555) is 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine is Cc1cc(NCCc2ccccc2F)nc(N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is JMQWONUEJQHHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4/c1-17(2)28(16-19-9-5-4-6-10-19)23-26-18(3)15-22(27-23)25-14-13-20-11-7-8-12-21(20)24/h4-12,15,17H,13-14,16H2,1-3H3,(H,25,26,27).
What are the key properties of 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 378.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112920555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).