[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid

C23H25N5O3 — CID 90007862

IUPAC[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid
SMILESCc1cnc(Nc2ccc(CNC(=O)O)cc2)nc1CCc1ccccc1CC(N)=O
InChIInChI=1S/C23H25N5O3/c1-15-13-25-22(27-19-9-6-16(7-10-19)14-26-23(30)31)28-20(15)11-8-17-4-2-3-5-18(17)12-21(24)29/h2-7,9-10,13,26H,8,11-12,14H2,1H3,(H2,24,29)(H,30,31)(H,25,27,28)
InChIKeyHMZZYJVBPPNHJC-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.11
Rot. Bonds9

About [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid

[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid (PubChem CID 90007862) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid
PubChem CID90007862
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid
SMILESCc1cnc(Nc2ccc(CNC(=O)O)cc2)nc1CCc1ccccc1CC(N)=O
InChIInChI=1S/C23H25N5O3/c1-15-13-25-22(27-19-9-6-16(7-10-19)14-26-23(30)31)28-20(15)11-8-17-4-2-3-5-18(17)12-21(24)29/h2-7,9-10,13,26H,8,11-12,14H2,1H3,(H2,24,29)(H,30,31)(H,25,27,28)
InChIKeyHMZZYJVBPPNHJC-UHFFFAOYSA-N
XLogP3.11
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid 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

2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide
CID 86712727
2-[2-[2-[2-(3-acetylanilino)-5-chloropyrimidin-4-yl]ethyl]phenyl]acetamide
CID 86712742
2-[2-[2-[5-methyl-2-[[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]amino]pyrimidin-4-yl]ethyl]phenyl]acetic acid
CID 86712644
N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-2-methylprop-2-enamide
CID 174897279
ethane;2-[2-[2-[2-[[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 144903522
methyl 2-[1-[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]methyl]phenyl]cyclobutyl]acetate
CID 159288336
[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl (E)-but-2-enoate
CID 44595118
2-(4-acetamidoanilino)-N-benzylpyrimidine-5-carboxamide
CID 109255327
N-[2-[2-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]ethyl]phenyl]cyclopropanecarboxamide
CID 90039082
2-[2-[2-[2-[[1-[1-(2-methyliminoethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 123888967
trans-(1S,2S)-2-[[5-methyl-2-[4-(4-phenylbutanoyl)anilino]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 58464716
4-(benzylamino)-2-[4-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide
CID 44561384

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid?
The IUPAC name of [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid (CID 90007862) is [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid.
What is the SMILES notation for [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid?
The canonical SMILES for [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid is Cc1cnc(Nc2ccc(CNC(=O)O)cc2)nc1CCc1ccccc1CC(N)=O.
What is the InChIKey of [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid?
The InChIKey is HMZZYJVBPPNHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-13-25-22(27-19-9-6-16(7-10-19)14-26-23(30)31)28-20(15)11-8-17-4-2-3-5-18(17)12-21(24)29/h2-7,9-10,13,26H,8,11-12,14H2,1H3,(H2,24,29)(H,30,31)(H,25,27,28).
What are the key properties of [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid?
[4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid has a molecular weight of 419.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[2-(2-amino-2-oxoethyl)phenyl]ethyl]-5-methylpyrimidin-2-yl]amino]phenyl]methylcarbamic acid is sourced from PubChem (CID 90007862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).