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

C17H20N6O3 — CID 52944209

IUPACN-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(NC3CCCC3)n2)cc1
InChIInChI=1S/C17H20N6O3/c1-11(24)19-13-6-8-14(9-7-13)21-17-18-10-15(23(25)26)16(22-17)20-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,19,24)(H2,18,20,21,22)
InChIKeyZFRBOKHENZPQGD-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.44
Rot. Bonds6

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

N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 52944209) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID52944209
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC NameN-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(NC3CCCC3)n2)cc1
InChIInChI=1S/C17H20N6O3/c1-11(24)19-13-6-8-14(9-7-13)21-17-18-10-15(23(25)26)16(22-17)20-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,19,24)(H2,18,20,21,22)
InChIKeyZFRBOKHENZPQGD-UHFFFAOYSA-N
XLogP3.44
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide (CID 52944209) is N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncc([N+](=O)[O-])c(NC3CCCC3)n2)cc1.
What is the InChIKey of N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is ZFRBOKHENZPQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-11(24)19-13-6-8-14(9-7-13)21-17-18-10-15(23(25)26)16(22-17)20-12-4-2-3-5-12/h6-10,12H,2-5H2,1H3,(H,19,24)(H2,18,20,21,22).
What are the key properties of N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide?
N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 356.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(cyclopentylamino)-5-nitropyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 52944209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).