1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

C18H22FN5O3 — CID 146814848

IUPAC1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(OC2N=C(Nc3ccc(OC)nc3)NC=C2F)C1
InChIInChI=1S/C18H22FN5O3/c1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3,6-7,9-10,13,17H,1,4-5,8,11H2,2H3,(H2,21,22,23)
InChIKeySAWRANHWLJQONG-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.79
Rot. Bonds5

About 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one

1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146814848) has the molecular formula C18H22FN5O3 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID146814848
Molecular FormulaC18H22FN5O3
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(OC2N=C(Nc3ccc(OC)nc3)NC=C2F)C1
InChIInChI=1S/C18H22FN5O3/c1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3,6-7,9-10,13,17H,1,4-5,8,11H2,2H3,(H2,21,22,23)
InChIKeySAWRANHWLJQONG-UHFFFAOYSA-N
XLogP1.79
TPSA88.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one (CID 146814848) is 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(OC2N=C(Nc3ccc(OC)nc3)NC=C2F)C1.
What is the InChIKey of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is SAWRANHWLJQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O3/c1-3-16(25)24-8-4-5-13(11-24)27-17-14(19)10-21-18(23-17)22-12-6-7-15(26-2)20-9-12/h3,6-7,9-10,13,17H,1,4-5,8,11H2,2H3,(H2,21,22,23).
What are the key properties of 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 375.40 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]-1,4-dihydropyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146814848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).