2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

C18H25N5O3 — CID 47807626

IUPAC2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CCN(C)C1CCCCC1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O3/c1-20(14-8-4-3-5-9-14)12-13-21(2)17-16(23(25)26)18(24)22-11-7-6-10-15(22)19-17/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3
InChIKeyRZLFXDGEIRCFDP-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.30
Rot. Bonds6

About 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 47807626) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID47807626
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCN(CCN(C)C1CCCCC1)c1nc2ccccn2c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C18H25N5O3/c1-20(14-8-4-3-5-9-14)12-13-21(2)17-16(23(25)26)18(24)22-11-7-6-10-15(22)19-17/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3
InChIKeyRZLFXDGEIRCFDP-UHFFFAOYSA-N
XLogP2.30
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.30
H-Bond Donors ≤ 50
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 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 47807626) is 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is CN(CCN(C)C1CCCCC1)c1nc2ccccn2c(=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RZLFXDGEIRCFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-20(14-8-4-3-5-9-14)12-13-21(2)17-16(23(25)26)18(24)22-11-7-6-10-15(22)19-17/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 359.43 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]ethyl-methylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 47807626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).