4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine

C29H29ClN6O4 — CID 21080911

IUPAC4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CCN(c3nc(Nc4ccc(Cl)cc4)ncc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C29H29ClN6O4/c1-39-24-11-3-20(4-12-24)27(21-5-13-25(40-2)14-6-21)34-15-17-35(18-16-34)28-26(36(37)38)19-31-29(33-28)32-23-9-7-22(30)8-10-23/h3-14,19,27H,15-18H2,1-2H3,(H,31,32,33)
InChIKeyQYURNLPIPNWIAW-UHFFFAOYSA-N
MW561.04 g/mol
LogP5.71
Rot. Bonds9

About 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine

4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine (PubChem CID 21080911) has the molecular formula C29H29ClN6O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine
PubChem CID21080911
Molecular FormulaC29H29ClN6O4
Molecular Weight561.04 g/mol
Exact Mass560.19
IUPAC Name4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine
SMILESCOc1ccc(C(c2ccc(OC)cc2)N2CCN(c3nc(Nc4ccc(Cl)cc4)ncc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C29H29ClN6O4/c1-39-24-11-3-20(4-12-24)27(21-5-13-25(40-2)14-6-21)34-15-17-35(18-16-34)28-26(36(37)38)19-31-29(33-28)32-23-9-7-22(30)8-10-23/h3-14,19,27H,15-18H2,1-2H3,(H,31,32,33)
InChIKeyQYURNLPIPNWIAW-UHFFFAOYSA-N
XLogP5.71
TPSA105.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 55.71
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'}

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Related Compounds

ethyl 1-[1-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]piperidin-4-yl]piperidine-4-carboxylate
CID 21080899
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
1-[(4-methoxyphenyl)-(4-nitrophenyl)methyl]piperidine
CID 135002955
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
2-N-(4-chlorophenyl)-4-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-2,4-diamine
CID 21080855
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide
CID 67210252
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 46100707
[4-(4-methyl-1,4-diazepan-1-yl)-5-nitropyrimidin-2-yl]hydrazine
CID 114045124

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine?
The IUPAC name of 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine (CID 21080911) is 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine is COc1ccc(C(c2ccc(OC)cc2)N2CCN(c3nc(Nc4ccc(Cl)cc4)ncc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine?
The InChIKey is QYURNLPIPNWIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O4/c1-39-24-11-3-20(4-12-24)27(21-5-13-25(40-2)14-6-21)34-15-17-35(18-16-34)28-26(36(37)38)19-31-29(33-28)32-23-9-7-22(30)8-10-23/h3-14,19,27H,15-18H2,1-2H3,(H,31,32,33).
What are the key properties of 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine?
4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine has a molecular weight of 561.04 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(4-chlorophenyl)-5-nitropyrimidin-2-amine is sourced from PubChem (CID 21080911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).