2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C25H23N7O3 — CID 69072073

IUPAC2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@H](Nc1nccc(N2CCCn3c2nc(-c2cccc([N+](=O)[O-])c2)cc3=O)n1)c1ccccc1
InChIInChI=1S/C25H23N7O3/c1-17(18-7-3-2-4-8-18)27-24-26-12-11-22(29-24)30-13-6-14-31-23(33)16-21(28-25(30)31)19-9-5-10-20(15-19)32(34)35/h2-5,7-12,15-17H,6,13-14H2,1H3,(H,26,27,29)/t17-/m0/s1
InChIKeyAIEJADZZWQSYMP-KRWDZBQOSA-N
MW469.51 g/mol
LogP4.32
Rot. Bonds6

About 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 69072073) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID69072073
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@H](Nc1nccc(N2CCCn3c2nc(-c2cccc([N+](=O)[O-])c2)cc3=O)n1)c1ccccc1
InChIInChI=1S/C25H23N7O3/c1-17(18-7-3-2-4-8-18)27-24-26-12-11-22(29-24)30-13-6-14-31-23(33)16-21(28-25(30)31)19-9-5-10-20(15-19)32(34)35/h2-5,7-12,15-17H,6,13-14H2,1H3,(H,26,27,29)/t17-/m0/s1
InChIKeyAIEJADZZWQSYMP-KRWDZBQOSA-N
XLogP4.32
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one 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

8-methyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328637
Pyrido[2,3-d]pyrimidin-7-one deriv. 26
CID 5328639
8-ethyl-6-phenyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328647
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 46
CID 5330232
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 51
CID 5330237
8-cyclohexyl-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330256
2-Aminoquinazoline 31
CID 5330329
Pyrido[2,3-d]pyrimidin-7-one 8
CID 5330336
Pyrido[2,3-d]pyrimidin-7-one 11
CID 5330338
Pyrido[2,3-d]pyrimidin-7-one 13
CID 5330340

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 69072073) is 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@H](Nc1nccc(N2CCCn3c2nc(-c2cccc([N+](=O)[O-])c2)cc3=O)n1)c1ccccc1.
What is the InChIKey of 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is AIEJADZZWQSYMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-17(18-7-3-2-4-8-18)27-24-26-12-11-22(29-24)30-13-6-14-31-23(33)16-21(28-25(30)31)19-9-5-10-20(15-19)32(34)35/h2-5,7-12,15-17H,6,13-14H2,1H3,(H,26,27,29)/t17-/m0/s1.
What are the key properties of 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 469.51 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-9-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 69072073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).