4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine

C13H14N4O — CID 80835565

IUPAC4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(NC2COc3ccccc32)n1
InChIInChI=1S/C13H14N4O/c1-14-13-15-7-6-12(17-13)16-10-8-18-11-5-3-2-4-9(10)11/h2-7,10H,8H2,1H3,(H2,14,15,16,17)
InChIKeyILAHVDVURNCROB-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.06
Rot. Bonds3

About 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine

4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80835565) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80835565
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1nccc(NC2COc3ccccc32)n1
InChIInChI=1S/C13H14N4O/c1-14-13-15-7-6-12(17-13)16-10-8-18-11-5-3-2-4-9(10)11/h2-7,10H,8H2,1H3,(H2,14,15,16,17)
InChIKeyILAHVDVURNCROB-UHFFFAOYSA-N
XLogP2.06
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
5-[(4-Butoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 623352
(S)-N2-(2-(4-fluorophenoxy)ethyl)-N4-(1-phenylethyl)pyridine-2,4-diamine
CID 10450593
N*2*-(2-Phenoxy-ethyl)-N*4*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393073
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
N*4*-(2-Phenoxy-ethyl)-N*2*-((S)-1-phenyl-ethyl)-pyridine-2,4-diamine
CID 44393192
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-[(1S)-1-phenylethyl]pyridine-2,4-diamine
CID 44393193
5-(4-Isobutoxy-benzyl)-pyrimidine-2,4-diamine
CID 739795
2,4-Pyrimidinediamine, 5-[[4-(1-methylethoxy)phenyl]methyl]-
CID 826184
5-(3-Ethoxy-benzyl)-pyrimidine-2,4-diamine
CID 10634047
N,N-diethyl-2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]ethanamine
CID 16739810
(16E)-14-methyl-11-(2-pyrrolidin-1-ylethoxy)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16739840

Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine (CID 80835565) is 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine is CNc1nccc(NC2COc3ccccc32)n1.
What is the InChIKey of 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is ILAHVDVURNCROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-14-13-15-7-6-12(17-13)16-10-8-18-11-5-3-2-4-9(10)11/h2-7,10H,8H2,1H3,(H2,14,15,16,17).
What are the key properties of 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine?
4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 242.28 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3-dihydro-1-benzofuran-3-yl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80835565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).