6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine

C24H31N5O — CID 95833309

IUPAC6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine
SMILESCCc1cc(-c2cc(NCC3(c4ccc(C)cc4)CCOCC3)nc(C)n2)n(C)n1
InChIInChI=1S/C24H31N5O/c1-5-20-14-22(29(4)28-20)21-15-23(27-18(3)26-21)25-16-24(10-12-30-13-11-24)19-8-6-17(2)7-9-19/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,26,27)
InChIKeyQRBPRZZMZAZNPL-UHFFFAOYSA-N
MW405.55 g/mol
LogP4.22
Rot. Bonds6

About 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine

6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine (PubChem CID 95833309) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine
PubChem CID95833309
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine
SMILESCCc1cc(-c2cc(NCC3(c4ccc(C)cc4)CCOCC3)nc(C)n2)n(C)n1
InChIInChI=1S/C24H31N5O/c1-5-20-14-22(29(4)28-20)21-15-23(27-18(3)26-21)25-16-24(10-12-30-13-11-24)19-8-6-17(2)7-9-19/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,26,27)
InChIKeyQRBPRZZMZAZNPL-UHFFFAOYSA-N
XLogP4.22
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine (CID 95833309) is 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine is CCc1cc(-c2cc(NCC3(c4ccc(C)cc4)CCOCC3)nc(C)n2)n(C)n1.
What is the InChIKey of 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine?
The InChIKey is QRBPRZZMZAZNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-5-20-14-22(29(4)28-20)21-15-23(27-18(3)26-21)25-16-24(10-12-30-13-11-24)19-8-6-17(2)7-9-19/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,26,27).
What are the key properties of 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine?
6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine has a molecular weight of 405.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-1-methylpyrazol-5-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 95833309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).