7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one

C19H24N4O2 — CID 54509541

IUPAC7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one
SMILESCOc1ncc(C=CC(=O)CCCCc2nc(N)c(C)cc2C)cn1
InChIInChI=1S/C19H24N4O2/c1-13-10-14(2)18(20)23-17(13)7-5-4-6-16(24)9-8-15-11-21-19(25-3)22-12-15/h8-12H,4-7H2,1-3H3,(H2,20,23)
InChIKeyYIDGEBDCPSSBTN-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.07
Rot. Bonds8

About 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one

7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one (PubChem CID 54509541) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one.

Molecular Properties

Compound Name7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one
PubChem CID54509541
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one
SMILESCOc1ncc(C=CC(=O)CCCCc2nc(N)c(C)cc2C)cn1
InChIInChI=1S/C19H24N4O2/c1-13-10-14(2)18(20)23-17(13)7-5-4-6-16(24)9-8-15-11-21-19(25-3)22-12-15/h8-12H,4-7H2,1-3H3,(H2,20,23)
InChIKeyYIDGEBDCPSSBTN-UHFFFAOYSA-N
XLogP3.07
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one?
The IUPAC name of 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one (CID 54509541) is 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one.
What is the SMILES notation for 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one?
The canonical SMILES for 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one is COc1ncc(C=CC(=O)CCCCc2nc(N)c(C)cc2C)cn1.
What is the InChIKey of 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one?
The InChIKey is YIDGEBDCPSSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-13-10-14(2)18(20)23-17(13)7-5-4-6-16(24)9-8-15-11-21-19(25-3)22-12-15/h8-12H,4-7H2,1-3H3,(H2,20,23).
What are the key properties of 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one?
7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one has a molecular weight of 340.43 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-amino-3,5-dimethyl-2-pyridinyl)-1-(2-methoxypyrimidin-5-yl)hept-1-en-3-one is sourced from PubChem (CID 54509541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).