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

C21H16BrClFN5O2 — CID 146938043

IUPAC1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C21H16BrClFN5O2/c1-9(2)15-17(10(3)25-20(22)27-15)29-18-12(19(30)28-21(29)31)8-13(23)16(26-18)11-6-4-5-7-14(11)24/h4-9H,1-3H3,(H,28,30,31)
InChIKeyAGHPRJJSHJJROO-UHFFFAOYSA-N
MW504.75 g/mol
LogP4.52
Rot. Bonds3

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

1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 146938043) has the molecular formula C21H16BrClFN5O2 and a molecular weight of 504.75 g/mol. Its IUPAC name is 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID146938043
Molecular FormulaC21H16BrClFN5O2
Molecular Weight504.75 g/mol
Exact Mass503.02
IUPAC Name1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCc1nc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C21H16BrClFN5O2/c1-9(2)15-17(10(3)25-20(22)27-15)29-18-12(19(30)28-21(29)31)8-13(23)16(26-18)11-6-4-5-7-14(11)24/h4-9H,1-3H3,(H,28,30,31)
InChIKeyAGHPRJJSHJJROO-UHFFFAOYSA-N
XLogP4.52
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.75
LogP ≤ 54.52
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-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione (CID 146938043) is 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-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-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione is Cc1nc(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-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is AGHPRJJSHJJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClFN5O2/c1-9(2)15-17(10(3)25-20(22)27-15)29-18-12(19(30)28-21(29)31)8-13(23)16(26-18)11-6-4-5-7-14(11)24/h4-9H,1-3H3,(H,28,30,31).
What are the key properties of 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione?
1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 504.75 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-methyl-6-propan-2-ylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146938043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).