2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine

C18H14F2N4O2 — CID 112932026

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H14F2N4O2/c1-10-6-17(22-11-2-4-13(19)14(20)7-11)24-18(21-10)23-12-3-5-15-16(8-12)26-9-25-15/h2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKeyJJPKFXDHYYRSMN-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.28
Rot. Bonds4

About 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine (PubChem CID 112932026) has the molecular formula C18H14F2N4O2 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
PubChem CID112932026
Molecular FormulaC18H14F2N4O2
Molecular Weight356.33 g/mol
Exact Mass356.11
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc(F)c(F)c2)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C18H14F2N4O2/c1-10-6-17(22-11-2-4-13(19)14(20)7-11)24-18(21-10)23-12-3-5-15-16(8-12)26-9-25-15/h2-8H,9H2,1H3,(H2,21,22,23,24)
InChIKeyJJPKFXDHYYRSMN-UHFFFAOYSA-N
XLogP4.28
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-yl)-4-N-(3,5-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932015
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929343
2-N-(4-chlorophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929886
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
CID 117087047
2-N-(3-chloro-4-methylphenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930142
4-N-(3-chloro-4-methylphenyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112930110
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932017
2-N-(3-bromophenyl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112931959
4-[[4-(3,4-difluoroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932339

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine (CID 112932026) is 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc(F)c(F)c2)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
The InChIKey is JJPKFXDHYYRSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O2/c1-10-6-17(22-11-2-4-13(19)14(20)7-11)24-18(21-10)23-12-3-5-15-16(8-12)26-9-25-15/h2-8H,9H2,1H3,(H2,21,22,23,24).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine has a molecular weight of 356.33 g/mol, XLogP of 4.28, 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-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112932026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).