6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine

C22H23N5O — CID 56955942

IUPAC6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1
InChIInChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
InChIKeyKEPLBUUTAQCZOE-AWEZNQCLSA-N
MW373.46 g/mol
LogP3.43
Rot. Bonds4

About 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine

6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine (PubChem CID 56955942) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
PubChem CID56955942
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
SMILESCCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1
InChIInChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
InChIKeyKEPLBUUTAQCZOE-AWEZNQCLSA-N
XLogP3.43
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine (CID 56955942) is 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine is CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1.
What is the InChIKey of 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
The InChIKey is KEPLBUUTAQCZOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1.
What are the key properties of 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine?
6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(3R)-3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 56955942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).