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

C24H24N8O4 — CID 159014037

IUPAC2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1N
InChIInChI=1S/2C12H12N4O2/c1-7-5-14-12(13)16-11(7)15-8-2-3-9-10(4-8)18-6-17-9;1-7-5-14-12(16-11(7)13)15-8-2-3-9-10(4-8)18-6-17-9/h2*2-5H,6H2,1H3,(H3,13,14,15,16)
InChIKeyJSVZKDDGVSDUQW-UHFFFAOYSA-N
MW488.51 g/mol
LogP3.68
Rot. Bonds4

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

2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine (PubChem CID 159014037) has the molecular formula C24H24N8O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
PubChem CID159014037
Molecular FormulaC24H24N8O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1N
InChIInChI=1S/2C12H12N4O2/c1-7-5-14-12(13)16-11(7)15-8-2-3-9-10(4-8)18-6-17-9;1-7-5-14-12(16-11(7)13)15-8-2-3-9-10(4-8)18-6-17-9/h2*2-5H,6H2,1H3,(H3,13,14,15,16)
InChIKeyJSVZKDDGVSDUQW-UHFFFAOYSA-N
XLogP3.68
TPSA164.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

5-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659370
6-[[2-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-4-yl]amino]-3,4-dihydro-1H-quinolin-2-one;6-[[4-(1,3-benzodioxol-5-ylamino)-5-methylpyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one;2-N,4-N-bis(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 160708060
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 80768905
4-N-(1,3-benzodioxol-5-yl)-2-N-tert-butyl-5-methylpyrimidine-2,4-diamine;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenol
CID 158378899
4-N,6-N-bis(1,3-benzodioxol-5-yl)pyrimidine-4,5,6-triamine
CID 22542016
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118889554
2-N-[3,4-bis(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 141275118
4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-propylpyrimidine-4,6-diamine
CID 80977407
4-N-(1,3-benzodioxol-5-yl)-5-ethylpyrimidine-4,6-diamine
CID 80759767
2-N-(1,3-benzodioxol-5-yl)-6-methoxypyridine-2,3-diamine
CID 115320313
2-N-(3,5-dichlorophenyl)-4-N-(2,3-dihydro-1,3-benzoxazol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 141275090
4-N-(1,3-benzodioxol-5-yl)-2-N-(4-methoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 118905668

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine (CID 159014037) is 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine is Cc1cnc(N)nc1Nc1ccc2c(c1)OCO2.Cc1cnc(Nc2ccc3c(c2)OCO3)nc1N.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
The InChIKey is JSVZKDDGVSDUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N4O2/c1-7-5-14-12(13)16-11(7)15-8-2-3-9-10(4-8)18-6-17-9;1-7-5-14-12(16-11(7)13)15-8-2-3-9-10(4-8)18-6-17-9/h2*2-5H,6H2,1H3,(H3,13,14,15,16).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine has a molecular weight of 488.51 g/mol, XLogP of 3.68, 4 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)-5-methylpyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 159014037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).