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

C25H24N6O3 — CID 11476589

IUPAC5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24N6O3/c26-24-23(22(29-25(27)30-24)16-34-15-18-4-2-1-3-5-18)19-8-6-17(7-9-19)14-28-20-10-12-21(13-11-20)31(32)33/h1-13,28H,14-16H2,(H4,26,27,29,30)
InChIKeyZYAZVTWKLXIJIM-UHFFFAOYSA-N
MW456.51 g/mol
LogP4.55
Rot. Bonds9

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

5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (PubChem CID 11476589) has the molecular formula C25H24N6O3 and a molecular weight of 456.51 g/mol. Its IUPAC name is 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
PubChem CID11476589
Molecular FormulaC25H24N6O3
Molecular Weight456.51 g/mol
Exact Mass456.19
IUPAC Name5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
SMILESNc1nc(N)c(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C25H24N6O3/c26-24-23(22(29-25(27)30-24)16-34-15-18-4-2-1-3-5-18)19-8-6-17(7-9-19)14-28-20-10-12-21(13-11-20)31(32)33/h1-13,28H,14-16H2,(H4,26,27,29,30)
InChIKeyZYAZVTWKLXIJIM-UHFFFAOYSA-N
XLogP4.55
TPSA142.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11340044
Abbott 14c
CID 11441554
1-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-3-propan-2-ylurea
CID 11154001
4-{[(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)amino]methyl}benzonitrile
CID 11154823
6-[(Benzyloxy)methyl]-5-{4-[(2,2-dimethylpropyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11176805
N-benzyl-N'-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)urea
CID 11248021
5-[4-(Benzylamino)phenyl]-6-[(benzyloxy)methyl]pyrimidine-2,4-diamine
CID 11281346
6-Benzyloxymethyl-5-[4-(4-chloro-benzylamino)-phenyl]-pyrimidine-2,4-diamine
CID 11282247
2,4-Diaminopyrimidine-based antagonist, 13b
CID 11314908
6-[(Benzyloxy)methyl]-5-{4-[(pyridin-4-ylmethyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11327400
3-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-1-(2-phenylethyl)urea
CID 11340329
3-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-1-(1-phenylethyl)urea
CID 11351838

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine (CID 11476589) is 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is Nc1nc(N)c(-c2ccc(CNc3ccc([N+](=O)[O-])cc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
The InChIKey is ZYAZVTWKLXIJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O3/c26-24-23(22(29-25(27)30-24)16-34-15-18-4-2-1-3-5-18)19-8-6-17(7-9-19)14-28-20-10-12-21(13-11-20)31(32)33/h1-13,28H,14-16H2,(H4,26,27,29,30).
What are the key properties of 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine?
5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine has a molecular weight of 456.51 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-nitroanilino)methyl]phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11476589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).