(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

C17H10ClF3N6O3 — CID 42553712

IUPAC(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
SMILESO=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)[C@]1(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C17H10ClF3N6O3/c18-8-2-4-9(5-3-8)27-11-10(12(28)25-15(27)30)16(13(29)24-11,17(19,20)21)26-14-22-6-1-7-23-14/h1-7H,(H,24,29)(H,22,23,26)(H,25,28,30)/t16-/m1/s1
InChIKeyHHLQGPMSFLRAHJ-MRXNPFEDSA-N
MW438.75 g/mol
LogP1.79
Rot. Bonds3

About (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione

(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (PubChem CID 42553712) has the molecular formula C17H10ClF3N6O3 and a molecular weight of 438.75 g/mol. Its IUPAC name is (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
PubChem CID42553712
Molecular FormulaC17H10ClF3N6O3
Molecular Weight438.75 g/mol
Exact Mass438.05
IUPAC Name(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione
SMILESO=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)[C@]1(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C17H10ClF3N6O3/c18-8-2-4-9(5-3-8)27-11-10(12(28)25-15(27)30)16(13(29)24-11,17(19,20)21)26-14-22-6-1-7-23-14/h1-7H,(H,24,29)(H,22,23,26)(H,25,28,30)/t16-/m1/s1
InChIKeyHHLQGPMSFLRAHJ-MRXNPFEDSA-N
XLogP1.79
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.75
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The IUPAC name of (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione (CID 42553712) is (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione.
What is the SMILES notation for (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The canonical SMILES for (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is O=C1Nc2c(c(=O)[nH]c(=O)n2-c2ccc(Cl)cc2)[C@]1(Nc1ncccn1)C(F)(F)F.
What is the InChIKey of (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
The InChIKey is HHLQGPMSFLRAHJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H10ClF3N6O3/c18-8-2-4-9(5-3-8)27-11-10(12(28)25-15(27)30)16(13(29)24-11,17(19,20)21)26-14-22-6-1-7-23-14/h1-7H,(H,24,29)(H,22,23,26)(H,25,28,30)/t16-/m1/s1.
What are the key properties of (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione?
(5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione has a molecular weight of 438.75 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-(4-chlorophenyl)-5-(pyrimidin-2-ylamino)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4,6-trione is sourced from PubChem (CID 42553712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).