2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine

C22H21N5O2 — CID 112922428

IUPAC2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H21N5O2/c1-14-10-21(23-9-8-15-12-24-18-5-3-2-4-17(15)18)27-22(25-14)26-16-6-7-19-20(11-16)29-13-28-19/h2-7,10-12,24H,8-9,13H2,1H3,(H2,23,25,26,27)
InChIKeyBSTQPRSQUFJVIH-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.39
Rot. Bonds6

About 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine

2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112922428) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112922428
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C22H21N5O2/c1-14-10-21(23-9-8-15-12-24-18-5-3-2-4-17(15)18)27-22(25-14)26-16-6-7-19-20(11-16)29-13-28-19/h2-7,10-12,24H,8-9,13H2,1H3,(H2,23,25,26,27)
InChIKeyBSTQPRSQUFJVIH-UHFFFAOYSA-N
XLogP4.39
TPSA84.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112922394
4-N-[2-(1H-indol-3-yl)ethyl]-2-N,6-dimethylpyrimidine-2,4-diamine
CID 73254465
2-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112922446
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-[(4-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918561
2-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-4-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112919733
2-N-[(2R)-5-(diethylamino)pentan-2-yl]-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 99644863
2-N-(3,4-dichlorophenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896754
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921360
4-N-(3,4-difluorophenyl)-6-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-4,6-diamine
CID 112874867
4-N-(2,4-difluorophenyl)-2-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922491
2-[[2-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112922493
2-N-(1,3-benzodioxol-5-yl)-4-N-(2-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112929343

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112922428) is 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NCCc2c[nH]c3ccccc23)nc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is BSTQPRSQUFJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-14-10-21(23-9-8-15-12-24-18-5-3-2-4-17(15)18)27-22(25-14)26-16-6-7-19-20(11-16)29-13-28-19/h2-7,10-12,24H,8-9,13H2,1H3,(H2,23,25,26,27).
What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
2-N-(1,3-benzodioxol-5-yl)-4-N-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 387.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 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-[2-(1H-indol-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112922428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).