2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

C19H16N6O4 — CID 169398576

IUPAC2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N6O4/c1-28-16-8-12(17-14(9-20)18(21)24-19(22)23-17)4-7-15(16)29-10-11-2-5-13(6-3-11)25(26)27/h2-8H,10H2,1H3,(H4,21,22,23,24)
InChIKeyNLVHHYFHBNHBFD-UHFFFAOYSA-N
MW392.38 g/mol
LogP2.68
Rot. Bonds6

About 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169398576) has the molecular formula C19H16N6O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
PubChem CID169398576
Molecular FormulaC19H16N6O4
Molecular Weight392.38 g/mol
Exact Mass392.12
IUPAC Name2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H16N6O4/c1-28-16-8-12(17-14(9-20)18(21)24-19(22)23-17)4-7-15(16)29-10-11-2-5-13(6-3-11)25(26)27/h2-8H,10H2,1H3,(H4,21,22,23,24)
InChIKeyNLVHHYFHBNHBFD-UHFFFAOYSA-N
XLogP2.68
TPSA163.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

2,4-diamino-6-(3-nitro-4-phenylmethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398595
2,4-diamino-6-[2-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169397457
2,4-diamino-6-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397756
2,4-diamino-6-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]pyrimidine-5-carbonitrile
CID 169397798
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
4-amino-6-(3-methoxy-4-phenylmethoxyphenyl)-2-(1-sulfanylethyl)pyrimidine-5-carbonitrile
CID 57145386
2,4-diamino-6-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397178
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2,4-diamino-6-[2-[(3-fluorophenyl)methoxy]-5-nitrophenyl]pyrimidine-5-carbonitrile
CID 169398818
2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397019
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 70694745

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile (CID 169398576) is 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is COc1cc(-c2nc(N)nc(N)c2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is NLVHHYFHBNHBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O4/c1-28-16-8-12(17-14(9-20)18(21)24-19(22)23-17)4-7-15(16)29-10-11-2-5-13(6-3-11)25(26)27/h2-8H,10H2,1H3,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 392.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).