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

C19H17FN4O2 — CID 112861463

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESFc1ccc(CCNc2cc(Nc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C19H17FN4O2/c20-14-3-1-13(2-4-14)7-8-21-18-10-19(23-11-22-18)24-15-5-6-16-17(9-15)26-12-25-16/h1-6,9-11H,7-8,12H2,(H2,21,22,23,24)
InChIKeyNLWRXRGMRQJRCR-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.74
Rot. Bonds6

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

4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 112861463) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
PubChem CID112861463
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
SMILESFc1ccc(CCNc2cc(Nc3ccc4c(c3)OCO4)ncn2)cc1
InChIInChI=1S/C19H17FN4O2/c20-14-3-1-13(2-4-14)7-8-21-18-10-19(23-11-22-18)24-15-5-6-16-17(9-15)26-12-25-16/h1-6,9-11H,7-8,12H2,(H2,21,22,23,24)
InChIKeyNLWRXRGMRQJRCR-UHFFFAOYSA-N
XLogP3.74
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-fluorophenyl)ethyl]-1,3-benzodioxol-5-amine;hydrochloride
CID 122129534
4-N-(1,3-benzodioxol-5-yl)-6-N-(1,3-benzodioxol-5-ylmethyl)pyrimidine-4,6-diamine
CID 112860435
4-N-(4-bromophenyl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112861434
N-[4-[[6-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112861452
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3,4-dichlorophenyl)pyrimidine-4,6-diamine
CID 112860441
N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112862343
N-(1,3-benzodioxol-5-yl)-6-chloropyrimidin-4-amine
CID 60727029
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[4-(dimethylamino)phenyl]pyrimidine-4,6-diamine
CID 112860429
4-N-(1,3-benzodioxol-5-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865548
4-N-(1,3-benzodioxol-5-yl)-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895552
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 109158733
6-N-butyl-4-N-(4-fluorophenyl)pyrimidine-4,6-diamine
CID 112855174

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine (CID 112861463) is 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine is Fc1ccc(CCNc2cc(Nc3ccc4c(c3)OCO4)ncn2)cc1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is NLWRXRGMRQJRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c20-14-3-1-13(2-4-14)7-8-21-18-10-19(23-11-22-18)24-15-5-6-16-17(9-15)26-12-25-16/h1-6,9-11H,7-8,12H2,(H2,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 352.37 g/mol, XLogP of 3.74, 6 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-yl)-6-N-[2-(4-fluorophenyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 112861463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).