N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

C20H17ClN4O5 — CID 23481159

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(NCc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C20H17ClN4O5/c1-11-5-14(6-12(2)17(11)21)30-20-18(25(26)27)19(23-9-24-20)22-8-13-3-4-15-16(7-13)29-10-28-15/h3-7,9H,8,10H2,1-2H3,(H,22,23,24)
InChIKeyOSRUAHFUFCCITN-UHFFFAOYSA-N
MW428.83 g/mol
LogP4.79
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine

N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23481159) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23481159
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(NCc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc(C)c1Cl
InChIInChI=1S/C20H17ClN4O5/c1-11-5-14(6-12(2)17(11)21)30-20-18(25(26)27)19(23-9-24-20)22-8-13-3-4-15-16(7-13)29-10-28-15/h3-7,9H,8,10H2,1-2H3,(H,22,23,24)
InChIKeyOSRUAHFUFCCITN-UHFFFAOYSA-N
XLogP4.79
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 54.79
H-Bond Donors ≤ 51
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

N-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480994
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23481101
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N,4-N-bis(2-methylpropyl)-5-nitropyrimidine-4,6-diamine
CID 23481038
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-butan-2-yl-5-nitropyrimidine-4,6-diamine
CID 23481183
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
6-(azepan-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)-5-nitropyrimidin-4-amine
CID 23481020
N-(4-butylphenyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23478566
6-(4-chloro-3,5-dimethylphenoxy)-5-nitro-N-pyridin-4-ylpyrimidin-4-amine
CID 23482069
5-nitro-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-6-(3,4,5-trimethylphenoxy)pyrimidin-4-amine
CID 3688652

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 23481159) is N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1cc(Oc2ncnc(NCc3ccc4c(c3)OCO4)c2[N+](=O)[O-])cc(C)c1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is OSRUAHFUFCCITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-11-5-14(6-12(2)17(11)21)30-20-18(25(26)27)19(23-9-24-20)22-8-13-3-4-15-16(7-13)29-10-28-15/h3-7,9H,8,10H2,1-2H3,(H,22,23,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 428.83 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23481159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).