(3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one

C18H20F3N7O3 — CID 141372756

IUPAC(3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one
SMILESNc1ncc(-c2cc([C@@H]3CC(CO)NC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N7O3/c19-18(20,21)14-11(7-23-16(22)27-14)13-6-12(10-5-9(8-29)24-15(10)30)25-17(26-13)28-1-3-31-4-2-28/h6-7,9-10,29H,1-5,8H2,(H,24,30)(H2,22,23,27)/t9?,10-/m0/s1
InChIKeyDYGUUAHTDHJEBN-AXDSSHIGSA-N
MW439.40 g/mol
LogP0.34
Rot. Bonds4

About (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one

(3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 141372756) has the molecular formula C18H20F3N7O3 and a molecular weight of 439.40 g/mol. Its IUPAC name is (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one
PubChem CID141372756
Molecular FormulaC18H20F3N7O3
Molecular Weight439.40 g/mol
Exact Mass439.16
IUPAC Name(3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one
SMILESNc1ncc(-c2cc([C@@H]3CC(CO)NC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C18H20F3N7O3/c19-18(20,21)14-11(7-23-16(22)27-14)13-6-12(10-5-9(8-29)24-15(10)30)25-17(26-13)28-1-3-31-4-2-28/h6-7,9-10,29H,1-5,8H2,(H,24,30)(H2,22,23,27)/t9?,10-/m0/s1
InChIKeyDYGUUAHTDHJEBN-AXDSSHIGSA-N
XLogP0.34
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.40
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-1,3-oxazolidin-4-yl]methanol
CID 161150053
3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(2-hydroxy-2-methylpropyl)-4-methyl-1,3-oxazolidin-2-one
CID 121477321
3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-[4-(2-methoxyethoxy)phenyl]-1,3-oxazolidin-2-one
CID 129275211
(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-5-propyl-1,3-oxazolidin-2-one
CID 162592459
5-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 46202652
1-[(4R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-2-oxo-1,3-oxazolidin-4-yl]ethenyl carbamate
CID 162592457
(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 75201318
(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 90124010
(4R,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 90134611
3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 90134630
(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-methyl-5-(1,3-thiazol-2-yl)-1,3-oxazolidin-2-ol
CID 137482758
3-ethyl-5-(3-methoxyphenyl)-1,3-oxazolidin-2-one;5-(2-morpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 161215719

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one (CID 141372756) is (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one is Nc1ncc(-c2cc([C@@H]3CC(CO)NC3=O)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is DYGUUAHTDHJEBN-AXDSSHIGSA-N. The full InChI is InChI=1S/C18H20F3N7O3/c19-18(20,21)14-11(7-23-16(22)27-14)13-6-12(10-5-9(8-29)24-15(10)30)25-17(26-13)28-1-3-31-4-2-28/h6-7,9-10,29H,1-5,8H2,(H,24,30)(H2,22,23,27)/t9?,10-/m0/s1.
What are the key properties of (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one?
(3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 439.40 g/mol, XLogP of 0.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-5-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 141372756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).