4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine

C16H14N6O2 — CID 117087047

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccncn2)n1
InChIInChI=1S/C16H14N6O2/c1-10-6-15(20-11-2-3-12-13(7-11)24-9-23-12)22-16(19-10)21-14-4-5-17-8-18-14/h2-8H,9H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyYLWOJPIFPFSFRP-UHFFFAOYSA-N
MW322.33 g/mol
LogP2.79
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine (PubChem CID 117087047) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
PubChem CID117087047
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccncn2)n1
InChIInChI=1S/C16H14N6O2/c1-10-6-15(20-11-2-3-12-13(7-11)24-9-23-12)22-16(19-10)21-14-4-5-17-8-18-14/h2-8H,9H2,1H3,(H2,17,18,19,20,21,22)
InChIKeyYLWOJPIFPFSFRP-UHFFFAOYSA-N
XLogP2.79
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
2-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932026
N-[4-[[6-methyl-2-(pyrimidin-4-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117087947
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112920002
3-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932000
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929343
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931070
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,3-dichlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112932017
methyl 2-[[4-(1,3-benzodioxol-5-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931596
2-N-(1,3-benzodioxol-5-yl)-4-N-(4-bromo-3-methylphenyl)pyrimidine-2,4-diamine
CID 112906402
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931544

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine (CID 117087047) is 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine is Cc1cc(Nc2ccc3c(c2)OCO3)nc(Nc2ccncn2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine?
The InChIKey is YLWOJPIFPFSFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c1-10-6-15(20-11-2-3-12-13(7-11)24-9-23-12)22-16(19-10)21-14-4-5-17-8-18-14/h2-8H,9H2,1H3,(H2,17,18,19,20,21,22).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine has a molecular weight of 322.33 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-pyrimidin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 117087047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).