N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine

C14H13Cl2N5O2 — CID 23485427

IUPACN-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ncnc1N1CCCC1
InChIInChI=1S/C14H13Cl2N5O2/c15-10-4-3-9(7-11(10)16)19-13-12(21(22)23)14(18-8-17-13)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6H2,(H,17,18,19)
InChIKeyDVIUZQPJEKJIID-UHFFFAOYSA-N
MW354.20 g/mol
LogP4.04
Rot. Bonds4

About N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine

N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 23485427) has the molecular formula C14H13Cl2N5O2 and a molecular weight of 354.20 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID23485427
Molecular FormulaC14H13Cl2N5O2
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC NameN-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ncnc1N1CCCC1
InChIInChI=1S/C14H13Cl2N5O2/c15-10-4-3-9(7-11(10)16)19-13-12(21(22)23)14(18-8-17-13)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6H2,(H,17,18,19)
InChIKeyDVIUZQPJEKJIID-UHFFFAOYSA-N
XLogP4.04
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
N-(3,4-dichlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485436
N-(3,4-dichlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23485443
N-(2,4-dichlorophenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489406
ethyl 1-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
CID 23485455
N-(3-methylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 23489390
6-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidin-4-amine
CID 23489743
5-nitro-6-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23489205
N-(3-chloro-4-methylphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485225
N-(3-chloro-4-methylphenyl)-6-[4-(2-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23485370
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
N-(4-morpholin-4-ylsulfonylphenyl)-5-nitro-6-piperidin-1-ylpyrimidin-4-amine
CID 141276032

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 23485427) is N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine is O=[N+]([O-])c1c(Nc2ccc(Cl)c(Cl)c2)ncnc1N1CCCC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is DVIUZQPJEKJIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O2/c15-10-4-3-9(7-11(10)16)19-13-12(21(22)23)14(18-8-17-13)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6H2,(H,17,18,19).
What are the key properties of N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine?
N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 354.20 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 23485427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).