(7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C25H31F3N6O2 — CID 58845193

IUPAC(7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@H](C)Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)n1
InChIInChI=1S/C25H31F3N6O2/c1-4-32(5-2)23-29-15-18(14-25(26,27)28)21(31-23)30-16(3)13-17-8-10-19(11-9-17)34-22(35)20-7-6-12-33(20)24(34)36/h8-11,15-16,20H,4-7,12-14H2,1-3H3,(H,29,30,31)/t16-,20+/m1/s1
InChIKeyQCXSVNGLLUTCCO-UZLBHIALSA-N
MW504.56 g/mol
LogP4.40
Rot. Bonds9

About (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 58845193) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID58845193
Molecular FormulaC25H31F3N6O2
Molecular Weight504.56 g/mol
Exact Mass504.25
IUPAC Name(7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCN(CC)c1ncc(CC(F)(F)F)c(N[C@H](C)Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)n1
InChIInChI=1S/C25H31F3N6O2/c1-4-32(5-2)23-29-15-18(14-25(26,27)28)21(31-23)30-16(3)13-17-8-10-19(11-9-17)34-22(35)20-7-6-12-33(20)24(34)36/h8-11,15-16,20H,4-7,12-14H2,1-3H3,(H,29,30,31)/t16-,20+/m1/s1
InChIKeyQCXSVNGLLUTCCO-UZLBHIALSA-N
XLogP4.40
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 58845193) is (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CCN(CC)c1ncc(CC(F)(F)F)c(N[C@H](C)Cc2ccc(N3C(=O)[C@@H]4CCCN4C3=O)cc2)n1.
What is the InChIKey of (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is QCXSVNGLLUTCCO-UZLBHIALSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-4-32(5-2)23-29-15-18(14-25(26,27)28)21(31-23)30-16(3)13-17-8-10-19(11-9-17)34-22(35)20-7-6-12-33(20)24(34)36/h8-11,15-16,20H,4-7,12-14H2,1-3H3,(H,29,30,31)/t16-,20+/m1/s1.
What are the key properties of (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 504.56 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[4-[(2R)-2-[[2-(diethylamino)-5-(2,2,2-trifluoroethyl)pyrimidin-4-yl]amino]propyl]phenyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 58845193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).