[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

C18H21FN4O3 — CID 126441007

IUPAC[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)c1nc(-c2ccc(C(=O)N3CC[C@@](O)(CO)C3)cc2)ncc1F
InChIInChI=1S/C18H21FN4O3/c1-22(2)16-14(19)9-20-15(21-16)12-3-5-13(6-4-12)17(25)23-8-7-18(26,10-23)11-24/h3-6,9,24,26H,7-8,10-11H2,1-2H3/t18-/m0/s1
InChIKeyJVINEOOBKYYBCW-SFHVURJKSA-N
MW360.39 g/mol
LogP0.92
Rot. Bonds4

About [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone

[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 126441007) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID126441007
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)c1nc(-c2ccc(C(=O)N3CC[C@@](O)(CO)C3)cc2)ncc1F
InChIInChI=1S/C18H21FN4O3/c1-22(2)16-14(19)9-20-15(21-16)12-3-5-13(6-4-12)17(25)23-8-7-18(26,10-23)11-24/h3-6,9,24,26H,7-8,10-11H2,1-2H3/t18-/m0/s1
InChIKeyJVINEOOBKYYBCW-SFHVURJKSA-N
XLogP0.92
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 126441007) is [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)c1nc(-c2ccc(C(=O)N3CC[C@@](O)(CO)C3)cc2)ncc1F.
What is the InChIKey of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JVINEOOBKYYBCW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-22(2)16-14(19)9-20-15(21-16)12-3-5-13(6-4-12)17(25)23-8-7-18(26,10-23)11-24/h3-6,9,24,26H,7-8,10-11H2,1-2H3/t18-/m0/s1.
What are the key properties of [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 360.39 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]phenyl]-[(3S)-3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 126441007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).