(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

C16H15F2N5O — CID 131696931

IUPAC(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CCc2ncnc(-c3cncnc3)c2C1
InChIInChI=1S/C16H15F2N5O/c17-16(18)3-10(4-16)15(24)23-2-1-13-12(7-23)14(22-9-21-13)11-5-19-8-20-6-11/h5-6,8-10H,1-4,7H2
InChIKeyAEKYVKNYZAOIBF-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.86
Rot. Bonds2

About (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone

(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (PubChem CID 131696931) has the molecular formula C16H15F2N5O and a molecular weight of 331.33 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
PubChem CID131696931
Molecular FormulaC16H15F2N5O
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
SMILESO=C(C1CC(F)(F)C1)N1CCc2ncnc(-c3cncnc3)c2C1
InChIInChI=1S/C16H15F2N5O/c17-16(18)3-10(4-16)15(24)23-2-1-13-12(7-23)14(22-9-21-13)11-5-19-8-20-6-11/h5-6,8-10H,1-4,7H2
InChIKeyAEKYVKNYZAOIBF-UHFFFAOYSA-N
XLogP1.86
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone (CID 131696931) is (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is O=C(C1CC(F)(F)C1)N1CCc2ncnc(-c3cncnc3)c2C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
The InChIKey is AEKYVKNYZAOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O/c17-16(18)3-10(4-16)15(24)23-2-1-13-12(7-23)14(22-9-21-13)11-5-19-8-20-6-11/h5-6,8-10H,1-4,7H2.
What are the key properties of (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone?
(3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone has a molecular weight of 331.33 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(4-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 131696931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).