4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

C21H21FN4O2 — CID 112918678

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccc3c(c2)OCO3)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN4O2/c1-14-10-20(24-12-16-4-7-18-19(11-16)28-13-27-18)26-21(25-14)23-9-8-15-2-5-17(22)6-3-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,23,24,25,26)
InChIKeyYMFMSASIXAJRKJ-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.92
Rot. Bonds7

About 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112918678) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112918678
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NCc2ccc3c(c2)OCO3)nc(NCCc2ccc(F)cc2)n1
InChIInChI=1S/C21H21FN4O2/c1-14-10-20(24-12-16-4-7-18-19(11-16)28-13-27-18)26-21(25-14)23-9-8-15-2-5-17(22)6-3-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,23,24,25,26)
InChIKeyYMFMSASIXAJRKJ-UHFFFAOYSA-N
XLogP3.92
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918781
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112918699
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 112918295
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
2-N-(1,3-benzodioxol-5-ylmethyl)-4-N-tert-butyl-6-methylpyrimidine-2,4-diamine
CID 112918790
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3,4-difluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112918769
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112915799
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920032
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908502
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112918738
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112920855
2-N-[(4-fluorophenyl)methyl]-6-methyl-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916340

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112918678) is 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NCc2ccc3c(c2)OCO3)nc(NCCc2ccc(F)cc2)n1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is YMFMSASIXAJRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14-10-20(24-12-16-4-7-18-19(11-16)28-13-27-18)26-21(25-14)23-9-8-15-2-5-17(22)6-3-15/h2-7,10-11H,8-9,12-13H2,1H3,(H2,23,24,25,26).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 380.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112918678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).