[2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone

C22H21N5O3 — CID 52940996

IUPAC[2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(NC2CCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O3/c28-20(15-8-2-1-3-9-15)17-12-6-7-13-18(17)25-21-19(27(29)30)14-23-22(26-21)24-16-10-4-5-11-16/h1-3,6-9,12-14,16H,4-5,10-11H2,(H2,23,24,25,26)
InChIKeyJQWRACMLANFSCY-UHFFFAOYSA-N
MW403.44 g/mol
LogP4.71
Rot. Bonds7

About [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone

[2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone (PubChem CID 52940996) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
PubChem CID52940996
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name[2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1Nc1nc(NC2CCCC2)ncc1[N+](=O)[O-]
InChIInChI=1S/C22H21N5O3/c28-20(15-8-2-1-3-9-15)17-12-6-7-13-18(17)25-21-19(27(29)30)14-23-22(26-21)24-16-10-4-5-11-16/h1-3,6-9,12-14,16H,4-5,10-11H2,(H2,23,24,25,26)
InChIKeyJQWRACMLANFSCY-UHFFFAOYSA-N
XLogP4.71
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The IUPAC name of [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone (CID 52940996) is [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone.
What is the SMILES notation for [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The canonical SMILES for [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1Nc1nc(NC2CCCC2)ncc1[N+](=O)[O-].
What is the InChIKey of [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
The InChIKey is JQWRACMLANFSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c28-20(15-8-2-1-3-9-15)17-12-6-7-13-18(17)25-21-19(27(29)30)14-23-22(26-21)24-16-10-4-5-11-16/h1-3,6-9,12-14,16H,4-5,10-11H2,(H2,23,24,25,26).
What are the key properties of [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone?
[2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone has a molecular weight of 403.44 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(cyclopentylamino)-5-nitropyrimidin-4-yl]amino]phenyl]-phenylmethanone is sourced from PubChem (CID 52940996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).