N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine

C26H26N8O2 — CID 67429194

IUPACN-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIInChI=1S/C26H26N8O2/c1-19-17-25(31-30-19)28-24-18-26(29-23(27-24)12-7-20-5-3-2-4-6-20)33-15-13-32(14-16-33)21-8-10-22(11-9-21)34(35)36/h2-12,17-18H,13-16H2,1H3,(H2,27,28,29,30,31)
InChIKeyUMAJXKHUNKLONY-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.66
Rot. Bonds7

About N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine

N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine (PubChem CID 67429194) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
PubChem CID67429194
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC NameN-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIInChI=1S/C26H26N8O2/c1-19-17-25(31-30-19)28-24-18-26(29-23(27-24)12-7-20-5-3-2-4-6-20)33-15-13-32(14-16-33)21-8-10-22(11-9-21)34(35)36/h2-12,17-18H,13-16H2,1H3,(H2,27,28,29,30,31)
InChIKeyUMAJXKHUNKLONY-UHFFFAOYSA-N
XLogP4.66
TPSA116.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 46219448
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021
N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
CID 91544778
N-(3-methyl-2H-pyrrol-5-yl)-2-[(E)-2-phenylethenyl]-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 58571305
4-[4-[6-[(3-methyl-2H-pyrrol-5-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 58571301
4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-(2-morpholin-4-ylethyl)-2-(2-phenylethenyl)pyrimidine-4,6-diamine
CID 91499361
N-[6-(4-methylpiperazin-1-yl)-2-(2-phenylethenyl)pyrimidin-4-yl]-1H-indazol-3-amine
CID 90754084
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-(4-prop-2-enylphenyl)ethenyl]pyrimidin-4-amine;N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-prop-1-enyl]pyrimidin-4-amine
CID 157423005
4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-2-(2-phenylethenyl)pyrimidine-4,5-diamine
CID 66738881

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine?
The IUPAC name of N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine (CID 67429194) is N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine.
What is the SMILES notation for N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine?
The canonical SMILES for N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)nc(C=Cc3ccccc3)n2)n[nH]1.
What is the InChIKey of N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine?
The InChIKey is UMAJXKHUNKLONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-19-17-25(31-30-19)28-24-18-26(29-23(27-24)12-7-20-5-3-2-4-6-20)33-15-13-32(14-16-33)21-8-10-22(11-9-21)34(35)36/h2-12,17-18H,13-16H2,1H3,(H2,27,28,29,30,31).
What are the key properties of N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine?
N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine has a molecular weight of 482.55 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine is sourced from PubChem (CID 67429194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).