2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine

C17H12Cl2N4O2 — CID 112906443

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
SMILESClc1cc(Cl)cc(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H12Cl2N4O2/c18-10-5-11(19)7-13(6-10)21-16-3-4-20-17(23-16)22-12-1-2-14-15(8-12)25-9-24-14/h1-8H,9H2,(H2,20,21,22,23)
InChIKeyLXIQUDDNDMCDMS-UHFFFAOYSA-N
MW375.22 g/mol
LogP5.00
Rot. Bonds4

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine (PubChem CID 112906443) has the molecular formula C17H12Cl2N4O2 and a molecular weight of 375.22 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
PubChem CID112906443
Molecular FormulaC17H12Cl2N4O2
Molecular Weight375.22 g/mol
Exact Mass374.03
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
SMILESClc1cc(Cl)cc(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c1
InChIInChI=1S/C17H12Cl2N4O2/c18-10-5-11(19)7-13(6-10)21-16-3-4-20-17(23-16)22-12-1-2-14-15(8-12)25-9-24-14/h1-8H,9H2,(H2,20,21,22,23)
InChIKeyLXIQUDDNDMCDMS-UHFFFAOYSA-N
XLogP5.00
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.22
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 112903943
4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-bromo-4-methylphenyl)pyrimidine-2,4-diamine
CID 112904503
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
2-[[2-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112906449
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
4-N-(1,3-benzodioxol-5-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905311
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906145
2-N-[2-(3-chlorophenyl)ethyl]-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112901485

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine (CID 112906443) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine is Clc1cc(Cl)cc(Nc2ccnc(Nc3ccc4c(c3)OCO4)n2)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is LXIQUDDNDMCDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2/c18-10-5-11(19)7-13(6-10)21-16-3-4-20-17(23-16)22-12-1-2-14-15(8-12)25-9-24-14/h1-8H,9H2,(H2,20,21,22,23).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 375.22 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 112906443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).