N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

C19H23N9O2 — CID 22538395

IUPACN-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H23N9O2/c29-28(30)17-18(22-6-3-8-25-9-7-20-15-25)23-14-24-19(17)27-12-10-26(11-13-27)16-4-1-2-5-21-16/h1-2,4-5,7,9,14-15H,3,6,8,10-13H2,(H,22,23,24)
InChIKeyFLTSLYGOBQQYCJ-UHFFFAOYSA-N
MW409.45 g/mol
LogP1.81
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine

N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 22538395) has the molecular formula C19H23N9O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID22538395
Molecular FormulaC19H23N9O2
Molecular Weight409.45 g/mol
Exact Mass409.20
IUPAC NameN-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H23N9O2/c29-28(30)17-18(22-6-3-8-25-9-7-20-15-25)23-14-24-19(17)27-12-10-26(11-13-27)16-4-1-2-5-21-16/h1-2,4-5,7,9,14-15H,3,6,8,10-13H2,(H,22,23,24)
InChIKeyFLTSLYGOBQQYCJ-UHFFFAOYSA-N
XLogP1.81
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-N-(2-piperidin-1-ylethyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22526127
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22531507
N-benzyl-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 23488217
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
tert-butyl 3-[[5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]propanoate
CID 3872326
N-[(2,3-difluorophenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3610686
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
N-(4-methylphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22532900
4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
N-[(2-ethoxyphenyl)methyl]-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 3857484
N-(4-methoxyphenyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22533448
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine (CID 22538395) is N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is O=[N+]([O-])c1c(NCCCn2ccnc2)ncnc1N1CCN(c2ccccn2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is FLTSLYGOBQQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N9O2/c29-28(30)17-18(22-6-3-8-25-9-7-20-15-25)23-14-24-19(17)27-12-10-26(11-13-27)16-4-1-2-5-21-16/h1-2,4-5,7,9,14-15H,3,6,8,10-13H2,(H,22,23,24).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine?
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 409.45 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 22538395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).