N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine

C18H21N5O2 — CID 141044002

IUPACN-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)N1CC=Cc2cnc(Nc3cccc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C18H21N5O2/c1-3-15(4-2)22-10-6-7-13-12-19-18(21-17(13)22)20-14-8-5-9-16(11-14)23(24)25/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,19,20,21)
InChIKeyDNUIRZJQOIXTQX-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.15
Rot. Bonds6

About N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine

N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine (PubChem CID 141044002) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine
PubChem CID141044002
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)N1CC=Cc2cnc(Nc3cccc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C18H21N5O2/c1-3-15(4-2)22-10-6-7-13-12-19-18(21-17(13)22)20-14-8-5-9-16(11-14)23(24)25/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,19,20,21)
InChIKeyDNUIRZJQOIXTQX-UHFFFAOYSA-N
XLogP4.15
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

N-(3,5-difluorophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141043875
8-butan-2-yl-N-(4-chloro-3-methylphenyl)-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 141043958
[2-(3-nitroanilino)-4-(propylamino)pyrimidin-5-yl]methanol
CID 174491507
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
4-[(8-cyclopentyl-7H-pyrido[2,3-d]pyrimidin-2-yl)amino]-2-nitrophenol
CID 141043970
8-(3-methylbut-2-enyl)-N-phenyl-7H-pyrido[2,3-d]pyrimidin-2-amine
CID 70114677
N-(3-bromophenyl)-6-nitroquinazolin-2-amine
CID 142646683
N-(3-nitrophenyl)-4-propyl-6-pyrrol-1-ylpyrimidin-2-amine
CID 141341243
7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 58015965
5-[2-(3-nitroanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87368526
2-N-tert-butyl-6-hydrazinyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4022449

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine (CID 141044002) is N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine is CCC(CC)N1CC=Cc2cnc(Nc3cccc([N+](=O)[O-])c3)nc21.
What is the InChIKey of N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine?
The InChIKey is DNUIRZJQOIXTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-3-15(4-2)22-10-6-7-13-12-19-18(21-17(13)22)20-14-8-5-9-16(11-14)23(24)25/h5-9,11-12,15H,3-4,10H2,1-2H3,(H,19,20,21).
What are the key properties of N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine?
N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine has a molecular weight of 339.40 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-8-pentan-3-yl-7H-pyrido[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 141044002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).