6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine

C19H20N6O2 — CID 11646276

IUPAC6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N6O2/c1-2-16-17(18(20)24-19(21)23-16)13-5-3-12(4-6-13)11-22-14-7-9-15(10-8-14)25(26)27/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24)
InChIKeyJTIPPBYRDLYHPP-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.39
Rot. Bonds6

About 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine

6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 11646276) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine
PubChem CID11646276
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1-c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N6O2/c1-2-16-17(18(20)24-19(21)23-16)13-5-3-12(4-6-13)11-22-14-7-9-15(10-8-14)25(26)27/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24)
InChIKeyJTIPPBYRDLYHPP-UHFFFAOYSA-N
XLogP3.39
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Methylbenzoprim
CID 72438
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 2955894
Ethylbenzoprim
CID 122668
N2-benzyl-N4-cyclohexyl-6-methylpyrimidine-2,4-diamine
CID 697226
N~2~-benzyl-N~4~-(3-fluorophenyl)-6-methyl-2,4-pyrimidinediamine
CID 697239
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
5-(Aminomethyl)-6-(4-methylphenyl)-2-phenylpyrimidin-4-amine
CID 10171676
4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)benzonitrile
CID 11256439
6-Ethyl-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11337482
5-(4-((3,5-Difluorobenzyl)amino)phenyl)-6-ethylpyrimidine-2,4-diamine
CID 6914633
2-benzyl-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 16062910

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine (CID 11646276) is 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1-c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is JTIPPBYRDLYHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-2-16-17(18(20)24-19(21)23-16)13-5-3-12(4-6-13)11-22-14-7-9-15(10-8-14)25(26)27/h3-10,22H,2,11H2,1H3,(H4,20,21,23,24).
What are the key properties of 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine?
6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 364.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[4-[(4-nitroanilino)methyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11646276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).