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

C24H20ClF3N4O5 — CID 122527049

IUPAC5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C24H20ClF3N4O5/c1-31-21-19(22(35)32(23(31)36)8-3-9-33)18(20(34)17-7-6-14(25)11-29-17)16(12-30-21)13-4-2-5-15(10-13)37-24(26,27)28/h2,4-7,10-12,20,33-34H,3,8-9H2,1H3
InChIKeyZQKCBMGCHYZSNA-UHFFFAOYSA-N
MW536.89 g/mol
LogP3.17
Rot. Bonds7

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

5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 122527049) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID122527049
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21
InChIInChI=1S/C24H20ClF3N4O5/c1-31-21-19(22(35)32(23(31)36)8-3-9-33)18(20(34)17-7-6-14(25)11-29-17)16(12-30-21)13-4-2-5-15(10-13)37-24(26,27)28/h2,4-7,10-12,20,33-34H,3,8-9H2,1H3
InChIKeyZQKCBMGCHYZSNA-UHFFFAOYSA-N
XLogP3.17
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 122527049) is 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-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)-hydroxymethyl]-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)-hydroxymethyl]-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(C(O)c3ccc(Cl)cn3)c(-c3cccc(OC(F)(F)F)c3)cnc21.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZQKCBMGCHYZSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-31-21-19(22(35)32(23(31)36)8-3-9-33)18(20(34)17-7-6-14(25)11-29-17)16(12-30-21)13-4-2-5-15(10-13)37-24(26,27)28/h2,4-7,10-12,20,33-34H,3,8-9H2,1H3.
What are the key properties of 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 536.89 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-3-(3-hydroxypropyl)-1-methyl-6-[3-(trifluoromethoxy)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 122527049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).