5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C24H20ClF3N4O4 — CID 118875492

IUPAC5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)8-3-9-33)18(11-16-7-6-15(25)12-29-16)19(13-30-21)14-4-2-5-17(10-14)36-24(26,27)28/h2,4-7,10,12-13,33H,3,8-9,11H2,1H3
InChIKeyYVMPCVFUAXVOLW-UHFFFAOYSA-N
MW520.90 g/mol
LogP3.68
Rot. Bonds7

About 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875492) has the molecular formula C24H20ClF3N4O4 and a molecular weight of 520.90 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875492
Molecular FormulaC24H20ClF3N4O4
Molecular Weight520.90 g/mol
Exact Mass520.11
IUPAC Name5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)8-3-9-33)18(11-16-7-6-15(25)12-29-16)19(13-30-21)14-4-2-5-17(10-14)36-24(26,27)28/h2,4-7,10,12-13,33H,3,8-9,11H2,1H3
InChIKeyYVMPCVFUAXVOLW-UHFFFAOYSA-N
XLogP3.68
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.90
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875492) is 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c(Cc3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is YVMPCVFUAXVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4/c1-31-21-20(22(34)32(23(31)35)8-3-9-33)18(11-16-7-6-15(25)12-29-16)19(13-30-21)14-4-2-5-17(10-14)36-24(26,27)28/h2,4-7,10,12-13,33H,3,8-9,11H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 520.90 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)methyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).