2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C17H16ClF2N3O — CID 58075458

IUPAC2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESFc1ccc(C2COCc3c2nc(Cl)nc3N2CC[C@@H](F)C2)cc1
InChIInChI=1S/C17H16ClF2N3O/c18-17-21-15-13(10-1-3-11(19)4-2-10)8-24-9-14(15)16(22-17)23-6-5-12(20)7-23/h1-4,12-13H,5-9H2/t12-,13?/m1/s1
InChIKeyZGSOYFIKJDXNEK-PZORYLMUSA-N
MW351.78 g/mol
LogP3.48
Rot. Bonds2

About 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 58075458) has the molecular formula C17H16ClF2N3O and a molecular weight of 351.78 g/mol. Its IUPAC name is 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
PubChem CID58075458
Molecular FormulaC17H16ClF2N3O
Molecular Weight351.78 g/mol
Exact Mass351.09
IUPAC Name2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
SMILESFc1ccc(C2COCc3c2nc(Cl)nc3N2CC[C@@H](F)C2)cc1
InChIInChI=1S/C17H16ClF2N3O/c18-17-21-15-13(10-1-3-11(19)4-2-10)8-24-9-14(15)16(22-17)23-6-5-12(20)7-23/h1-4,12-13H,5-9H2/t12-,13?/m1/s1
InChIKeyZGSOYFIKJDXNEK-PZORYLMUSA-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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Related Compounds

(3M)-4-(4-fluorophenyl)-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine
CID 73296263
N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 131656543
(3'R)-N-(cyclopropylmethyl)-1'-[(2-fluorophenyl)methyl]-4-methyl-5H,7H-spiro[pyrano[4,3-d]pyrimidine-8,3'-pyrrolidin]-2-amine
CID 97507059
4-[5,6-Dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)morpholine
CID 56877170
1'-[(2-fluorophenyl)methyl]-N,N-dimethylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]-2-amine
CID 118743615
1'-(2-Methylpropyl)-2-phenylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 118744874
3,3-dimethyl-8-phenyl-6-(pyrrolidin-1-yl)-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile
CID 752329
(8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylene]-5H-pyrano[4,3-d]pyrimidin-2-amine
CID 5469513
1'-[(2-Fluorophenyl)methyl]-4-methyl-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 131644843
1'-[(4-Fluorophenyl)methyl]-4-methyl-2-morpholin-4-ylspiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-pyrrolidine]
CID 134075908
2,4-Dichloro-8-(4-fluorophenyl)-7,8-dihydro-5H-pyrano[4,3-D]pyrimidine
CID 58075255
2-chloro-8-(4-fluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine
CID 58075299

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The IUPAC name of 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 58075458) is 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The canonical SMILES for 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is Fc1ccc(C2COCc3c2nc(Cl)nc3N2CC[C@@H](F)C2)cc1.
What is the InChIKey of 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
The InChIKey is ZGSOYFIKJDXNEK-PZORYLMUSA-N. The full InChI is InChI=1S/C17H16ClF2N3O/c18-17-21-15-13(10-1-3-11(19)4-2-10)8-24-9-14(15)16(22-17)23-6-5-12(20)7-23/h1-4,12-13H,5-9H2/t12-,13?/m1/s1.
What are the key properties of 2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?
2-chloro-8-(4-fluorophenyl)-4-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-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-[(3R)-3-fluoropyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 58075458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).