2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine

C17H16ClF2N3O — CID 58075299

IUPAC2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine
SMILESFc1ccc(C2OCCc3c2nc(Cl)nc3N2CC[C@H](F)C2)cc1
InChIInChI=1S/C17H16ClF2N3O/c18-17-21-14-13(16(22-17)23-7-5-12(20)9-23)6-8-24-15(14)10-1-3-11(19)4-2-10/h1-4,12,15H,5-9H2/t12-,15?/m0/s1
InChIKeyKVOPNJCRJDXZCE-SFVWDYPZSA-N
MW351.78 g/mol
LogP3.48
Rot. Bonds2

About 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine

2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine (PubChem CID 58075299) has the molecular formula C17H16ClF2N3O and a molecular weight of 351.78 g/mol. Its IUPAC name is 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine
PubChem CID58075299
Molecular FormulaC17H16ClF2N3O
Molecular Weight351.78 g/mol
Exact Mass351.09
IUPAC Name2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine
SMILESFc1ccc(C2OCCc3c2nc(Cl)nc3N2CC[C@H](F)C2)cc1
InChIInChI=1S/C17H16ClF2N3O/c18-17-21-14-13(16(22-17)23-7-5-12(20)9-23)6-8-24-15(14)10-1-3-11(19)4-2-10/h1-4,12,15H,5-9H2/t12-,15?/m0/s1
InChIKeyKVOPNJCRJDXZCE-SFVWDYPZSA-N
XLogP3.48
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.78
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine?
The IUPAC name of 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine (CID 58075299) is 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine.
What is the SMILES notation for 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine?
The canonical SMILES for 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine is Fc1ccc(C2OCCc3c2nc(Cl)nc3N2CC[C@H](F)C2)cc1.
What is the InChIKey of 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine?
The InChIKey is KVOPNJCRJDXZCE-SFVWDYPZSA-N. The full InChI is InChI=1S/C17H16ClF2N3O/c18-17-21-14-13(16(22-17)23-7-5-12(20)9-23)6-8-24-15(14)10-1-3-11(19)4-2-10/h1-4,12,15H,5-9H2/t12-,15?/m0/s1.
What are the key properties of 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine?
2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine has a molecular weight of 351.78 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine is sourced from PubChem (CID 58075299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).