6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

C22H24BrClN4O5 — CID 118875526

IUPAC6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(Br)cnc21
InChIInChI=1S/C22H24BrClN4O5/c1-27-20-18(17(14(23)12-26-20)19(29)15-7-6-13(24)11-25-15)21(30)28(22(27)31)8-4-10-33-16-5-2-3-9-32-16/h6-7,11-12,16,19,29H,2-5,8-10H2,1H3
InChIKeyKXFOQACCMNNDLE-UHFFFAOYSA-N
MW539.81 g/mol
LogP2.92
Rot. Bonds7

About 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 118875526) has the molecular formula C22H24BrClN4O5 and a molecular weight of 539.81 g/mol. Its IUPAC name is 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID118875526
Molecular FormulaC22H24BrClN4O5
Molecular Weight539.81 g/mol
Exact Mass538.06
IUPAC Name6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(Br)cnc21
InChIInChI=1S/C22H24BrClN4O5/c1-27-20-18(17(14(23)12-26-20)19(29)15-7-6-13(24)11-25-15)21(30)28(22(27)31)8-4-10-33-16-5-2-3-9-32-16/h6-7,11-12,16,19,29H,2-5,8-10H2,1H3
InChIKeyKXFOQACCMNNDLE-UHFFFAOYSA-N
XLogP2.92
TPSA108.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 118875526) is 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCOC2CCCCO2)c(=O)c2c(C(O)c3ccc(Cl)cn3)c(Br)cnc21.
What is the InChIKey of 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KXFOQACCMNNDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN4O5/c1-27-20-18(17(14(23)12-26-20)19(29)15-7-6-13(24)11-25-15)21(30)28(22(27)31)8-4-10-33-16-5-2-3-9-32-16/h6-7,11-12,16,19,29H,2-5,8-10H2,1H3.
What are the key properties of 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione?
6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 539.81 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(5-chloro-2-pyridinyl)-hydroxymethyl]-1-methyl-3-[3-(oxan-2-yloxy)propyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118875526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).