1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

C18H18ClFN4O2 — CID 163245006

IUPAC1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCC(C)c1nc(C)cc(C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C18H18ClFN4O2/c1-5-8(2)13-14(9(3)6-10(4)21-13)24-16-11(17(25)23-18(24)26)7-12(20)15(19)22-16/h6-8H,5H2,1-4H3,(H,23,25,26)
InChIKeyOFLLYQAWDGEWCE-UHFFFAOYSA-N
MW376.82 g/mol
LogP3.39
Rot. Bonds3

About 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione

1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 163245006) has the molecular formula C18H18ClFN4O2 and a molecular weight of 376.82 g/mol. Its IUPAC name is 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID163245006
Molecular FormulaC18H18ClFN4O2
Molecular Weight376.82 g/mol
Exact Mass376.11
IUPAC Name1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione
SMILESCCC(C)c1nc(C)cc(C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C18H18ClFN4O2/c1-5-8(2)13-14(9(3)6-10(4)21-13)24-16-11(17(25)23-18(24)26)7-12(20)15(19)22-16/h6-8H,5H2,1-4H3,(H,23,25,26)
InChIKeyOFLLYQAWDGEWCE-UHFFFAOYSA-N
XLogP3.39
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione (CID 163245006) is 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is CCC(C)c1nc(C)cc(C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is OFLLYQAWDGEWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O2/c1-5-8(2)13-14(9(3)6-10(4)21-13)24-16-11(17(25)23-18(24)26)7-12(20)15(19)22-16/h6-8H,5H2,1-4H3,(H,23,25,26).
What are the key properties of 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione?
1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 376.82 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-yl-4,6-dimethyl-3-pyridinyl)-7-chloro-6-fluoropyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163245006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).