2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

C18H21N5O3 — CID 32799882

IUPAC2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(CN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)C2CC2)cc1
InChIInChI=1S/C18H21N5O3/c1-26-15-8-2-12(3-9-15)11-22(14-6-7-14)18-19-10-16(23(24)25)17(21-18)20-13-4-5-13/h2-3,8-10,13-14H,4-7,11H2,1H3,(H,19,20,21)
InChIKeyNMDDVOWBYMXVKA-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.14
Rot. Bonds8

About 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine

2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 32799882) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID32799882
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1ccc(CN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)C2CC2)cc1
InChIInChI=1S/C18H21N5O3/c1-26-15-8-2-12(3-9-15)11-22(14-6-7-14)18-19-10-16(23(24)25)17(21-18)20-13-4-5-13/h2-3,8-10,13-14H,4-7,11H2,1H3,(H,19,20,21)
InChIKeyNMDDVOWBYMXVKA-UHFFFAOYSA-N
XLogP3.14
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

1-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 55393971
2,6-dichloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-nitropyridin-4-amine
CID 177200425
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
4-N-cyclohexyl-6-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23487701
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 55393995
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8770143
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-4-nitrobenzamide
CID 9298269
N-ethyl-N-[(4-methoxyphenyl)methyl]-5-methyl-3-nitropyridin-2-amine
CID 133384169
N-cyclopropyl-5-methyl-3-nitropyridin-2-amine
CID 46738807
N-cyclopropyl-5-methoxypyridin-2-amine
CID 106503930
2-N-cyclopropyl-2-N-[[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-5-nitropyrimidine-2,4-diamine
CID 99803886
N-cyclopropyl-4-ethoxy-N-[(4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9299408

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 32799882) is 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is COc1ccc(CN(c2ncc([N+](=O)[O-])c(NC3CC3)n2)C2CC2)cc1.
What is the InChIKey of 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is NMDDVOWBYMXVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-26-15-8-2-12(3-9-15)11-22(14-6-7-14)18-19-10-16(23(24)25)17(21-18)20-13-4-5-13/h2-3,8-10,13-14H,4-7,11H2,1H3,(H,19,20,21).
What are the key properties of 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 355.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 32799882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).