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

C19H24N4O3 — CID 25187896

IUPAC6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
InChIKeyFJNFXXGWYVMQNA-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.30
Rot. Bonds4

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

6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 25187896) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID25187896
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCOc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23)
InChIKeyFJNFXXGWYVMQNA-UHFFFAOYSA-N
XLogP2.30
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.30
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-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine (CID 25187896) is 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine is COc1cc(C(C)(C)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is FJNFXXGWYVMQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-11-13(17(20)23-18(21)22-11)7-8-19(2,3)12-9-14(24-4)16(26-6)15(10-12)25-5/h9-10H,1-6H3,(H4,20,21,22,23).
What are the key properties of 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 356.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 25187896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).