4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

C16H17FN6O — CID 137395041

IUPAC4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(F)ccc1N(Cc1ccn[nH]1)c1ccnc(N)n1
InChIInChI=1S/C16H17FN6O/c1-2-24-14-9-11(17)3-4-13(14)23(10-12-5-8-20-22-12)15-6-7-19-16(18)21-15/h3-9H,2,10H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyNWAUGZUGFVCHNU-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.66
Rot. Bonds6

About 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine

4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 137395041) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
PubChem CID137395041
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine
SMILESCCOc1cc(F)ccc1N(Cc1ccn[nH]1)c1ccnc(N)n1
InChIInChI=1S/C16H17FN6O/c1-2-24-14-9-11(17)3-4-13(14)23(10-12-5-8-20-22-12)15-6-7-19-16(18)21-15/h3-9H,2,10H2,1H3,(H,20,22)(H2,18,19,21)
InChIKeyNWAUGZUGFVCHNU-UHFFFAOYSA-N
XLogP2.66
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]-3-N-(2-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 56595693
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
US9765058, Example 2-2-10
CID 86580572
1-(2-methoxyphenyl)-4-((1-(pyridin-2-yl)-1H-pyrazol-4-yl)methyl)piperazine
CID 44412482
n3-(3-Fluoro-4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1-(pyridin-2-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24987305
(S)-3-(1-(5-fluoropyridin-2-yl)ethoxy)-6-methyl-5-(5-methyl-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile
CID 45486168
(R)-3-(1-(5-fluoropyridin-2-yl)ethoxy)-6-methyl-5-(5-methyl-1H-pyrazol-3-ylamino)pyrazine-2-carbonitrile
CID 45486169
6-(1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781215
n3-(2-Methoxy-phenyl)-1-pyridin-2-yl-1h-[1,2,4]triazole-3,5-diamine
CID 56595687
3-N-(2-methoxy-5-morpholin-4-ylphenyl)-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine
CID 56595689
N-(2-ethoxyphenyl)-2-(1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 66548850

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine (CID 137395041) is 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine is CCOc1cc(F)ccc1N(Cc1ccn[nH]1)c1ccnc(N)n1.
What is the InChIKey of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is NWAUGZUGFVCHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-2-24-14-9-11(17)3-4-13(14)23(10-12-5-8-20-22-12)15-6-7-19-16(18)21-15/h3-9H,2,10H2,1H3,(H,20,22)(H2,18,19,21).
What are the key properties of 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine?
4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 328.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-ethoxy-4-fluorophenyl)-4-N-(1H-pyrazol-5-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 137395041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).