2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine

C36H28Cl2F2N8O4 — CID 159292452

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(F)c(Cl)c2)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/2C18H14ClFN4O2/c1-10-8-21-18(23-11-2-4-14(20)13(19)6-11)24-17(10)22-12-3-5-15-16(7-12)26-9-25-15;1-10-8-21-18(23-12-3-5-15-16(7-12)26-9-25-15)24-17(10)22-11-2-4-14(20)13(19)6-11/h2*2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKeyLAHIVKWHPXJQGY-UHFFFAOYSA-N
MW745.57 g/mol
LogP9.59
Rot. Bonds8

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine (PubChem CID 159292452) has the molecular formula C36H28Cl2F2N8O4 and a molecular weight of 745.57 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine
PubChem CID159292452
Molecular FormulaC36H28Cl2F2N8O4
Molecular Weight745.57 g/mol
Exact Mass744.16
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(F)c(Cl)c2)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/2C18H14ClFN4O2/c1-10-8-21-18(23-11-2-4-14(20)13(19)6-11)24-17(10)22-12-3-5-15-16(7-12)26-9-25-15;1-10-8-21-18(23-12-3-5-15-16(7-12)26-9-25-15)24-17(10)22-11-2-4-14(20)13(19)6-11/h2*2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKeyLAHIVKWHPXJQGY-UHFFFAOYSA-N
XLogP9.59
TPSA136.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.57
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine (CID 159292452) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(F)c(Cl)c2)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is LAHIVKWHPXJQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14ClFN4O2/c1-10-8-21-18(23-11-2-4-14(20)13(19)6-11)24-17(10)22-12-3-5-15-16(7-12)26-9-25-15;1-10-8-21-18(23-12-3-5-15-16(7-12)26-9-25-15)24-17(10)22-11-2-4-14(20)13(19)6-11/h2*2-8H,9H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 745.57 g/mol, XLogP of 9.59, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-fluorophenyl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 159292452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).