methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate

C22H24N4O2 — CID 112933965

IUPACmethyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
SMILESCCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C22H24N4O2/c1-4-15(2)23-20-14-19(16-10-6-5-7-11-16)25-22(26-20)24-18-13-9-8-12-17(18)21(27)28-3/h5-15H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyHESMVTZFRSUWND-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.88
Rot. Bonds7

About methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate

methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate (PubChem CID 112933965) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
PubChem CID112933965
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Namemethyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate
SMILESCCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccccc2C(=O)OC)n1
InChIInChI=1S/C22H24N4O2/c1-4-15(2)23-20-14-19(16-10-6-5-7-11-16)25-22(26-20)24-18-13-9-8-12-17(18)21(27)28-3/h5-15H,4H2,1-3H3,(H2,23,24,25,26)
InChIKeyHESMVTZFRSUWND-UHFFFAOYSA-N
XLogP4.88
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[6-(butan-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112855585
4-N-butan-2-yl-2-N-[4-(dimethylamino)phenyl]-6-phenylpyrimidine-2,4-diamine
CID 112933968
N-[4-[[2-(butan-2-ylamino)-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112934051
N-[4-[[2-[[(2S)-butan-2-yl]amino]-6-phenylpyrimidin-4-yl]amino]phenyl]acetamide
CID 124748906
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
CID 112933971
2-N-butan-2-yl-4-N-[(4-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934005
2-N-butan-2-yl-4-N-[(3,4-dimethoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 112934019
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475
2-N-[(2R)-butan-2-yl]-4-N-(4-ethoxyphenyl)-6-phenylpyrimidine-2,4-diamine
CID 124750208
methyl 2-[[6-(butan-2-ylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340901
2-N-[(2R)-butan-2-yl]-4-N-[(2-methoxyphenyl)methyl]-6-phenylpyrimidine-2,4-diamine
CID 124748999
4-N-butan-2-yl-2-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112908956

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate (CID 112933965) is methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate is CCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccccc2C(=O)OC)n1.
What is the InChIKey of methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
The InChIKey is HESMVTZFRSUWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-15(2)23-20-14-19(16-10-6-5-7-11-16)25-22(26-20)24-18-13-9-8-12-17(18)21(27)28-3/h5-15H,4H2,1-3H3,(H2,23,24,25,26).
What are the key properties of methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate?
methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate has a molecular weight of 376.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(butan-2-ylamino)-6-phenylpyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112933965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).