1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione

C23H20BrClFN5O2 — CID 146235327

IUPAC1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C23H20BrClFN5O2/c1-10(2)16-19(17(11(3)4)29-22(24)28-16)31-20-13(21(32)30-23(31)33)9-14(25)18(27-20)12-7-5-6-8-15(12)26/h5-11H,1-4H3,(H,30,32,33)
InChIKeyLVUYLIVFWODNDZ-UHFFFAOYSA-N
MW532.80 g/mol
LogP5.33
Rot. Bonds4

About 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione

1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 146235327) has the molecular formula C23H20BrClFN5O2 and a molecular weight of 532.80 g/mol. Its IUPAC name is 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID146235327
Molecular FormulaC23H20BrClFN5O2
Molecular Weight532.80 g/mol
Exact Mass531.05
IUPAC Name1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1nc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C23H20BrClFN5O2/c1-10(2)16-19(17(11(3)4)29-22(24)28-16)31-20-13(21(32)30-23(31)33)9-14(25)18(27-20)12-7-5-6-8-15(12)26/h5-11H,1-4H3,(H,30,32,33)
InChIKeyLVUYLIVFWODNDZ-UHFFFAOYSA-N
XLogP5.33
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.80
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 146235327) is 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1nc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LVUYLIVFWODNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrClFN5O2/c1-10(2)16-19(17(11(3)4)29-22(24)28-16)31-20-13(21(32)30-23(31)33)9-14(25)18(27-20)12-7-5-6-8-15(12)26/h5-11H,1-4H3,(H,30,32,33).
What are the key properties of 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 532.80 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4,6-di(propan-2-yl)pyrimidin-5-yl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146235327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).