6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine

C19H24N4O3 — CID 45482183

IUPAC6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine
SMILESCC[C@H](C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m1/s1
InChIKeyLMNOGGWYIMBHHK-GFCCVEGCSA-N
MW356.43 g/mol
LogP2.52
Rot. Bonds5

About 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine

6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 45482183) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine
PubChem CID45482183
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine
SMILESCC[C@H](C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m1/s1
InChIKeyLMNOGGWYIMBHHK-GFCCVEGCSA-N
XLogP2.52
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine (CID 45482183) is 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine is CC[C@H](C#Cc1c(C)nc(N)nc1N)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is LMNOGGWYIMBHHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-6-12(7-8-14-11(2)22-19(21)23-18(14)20)13-9-15(24-3)17(26-5)16(10-13)25-4/h9-10,12H,6H2,1-5H3,(H4,20,21,22,23)/t12-/m1/s1.
What are the key properties of 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine?
6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 356.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(3S)-3-(3,4,5-trimethoxyphenyl)pent-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 45482183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).