N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine

C26H32N4O2 — CID 4219140

IUPACN,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine
SMILESCC(C)(C)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)c2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C26H32N4O2/c1-25(2,3)21-11-7-19(8-12-21)17-29(24-27-15-23(16-28-24)30(31)32)18-20-9-13-22(14-10-20)26(4,5)6/h7-16H,17-18H2,1-6H3
InChIKeyYYMDWHNHIDKQGY-UHFFFAOYSA-N
MW432.57 g/mol
LogP6.19
Rot. Bonds6

About N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine

N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 4219140) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine
PubChem CID4219140
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC NameN,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine
SMILESCC(C)(C)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)c2ncc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C26H32N4O2/c1-25(2,3)21-11-7-19(8-12-21)17-29(24-27-15-23(16-28-24)30(31)32)18-20-9-13-22(14-10-20)26(4,5)6/h7-16H,17-18H2,1-6H3
InChIKeyYYMDWHNHIDKQGY-UHFFFAOYSA-N
XLogP6.19
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-(4-Nitrobenzyl)-1-piperazinyl]pyrimidine
CID 765089
2-[4-(2-Nitrobenzyl)-1-piperazinyl]pyrimidine
CID 1377059
{4-Amino-5-nitro-6-[benzylamino]pyrimidin-2-yl}methylphenylamine
CID 3839729
N2-(2,5-difluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10001382
N2-(4-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10045795
N*4*-(4-aminomethyl-cyclohexylmethyl)-5-nitro-N*2*-(2-o-tolyl-ethyl)-pyrimidine-2,4-diamine
CID 10069466
N2-(2-fluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10318082
N2-(2,5-dimethylbenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10318687
N2-(3-fluorophenethyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10386385
N2-(2,3-difluorobenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10386615
N*4*-(4-aminomethyl-cyclohexylmethyl)-N*2*-(2-methyl-benzyl)-5-nitro-pyrimidine-2,4-diamine
CID 10407691
N*4*-(4-aminomethyl-cyclohexylmethyl)-N*2*-(3-methyl-benzyl)-5-nitro-pyrimidine-2,4-diamine
CID 10407692

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine (CID 4219140) is N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine is CC(C)(C)c1ccc(CN(Cc2ccc(C(C)(C)C)cc2)c2ncc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is YYMDWHNHIDKQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-25(2,3)21-11-7-19(8-12-21)17-29(24-27-15-23(16-28-24)30(31)32)18-20-9-13-22(14-10-20)26(4,5)6/h7-16H,17-18H2,1-6H3.
What are the key properties of N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine?
N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 432.57 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-tert-butylphenyl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 4219140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).