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

C24H21ClF3N5O2 — CID 153292913

IUPAC6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C24H21ClF3N5O2/c1-11(2)17-20(18(12(3)4)30-10-29-17)33-21-14(22(34)32-23(33)35)9-16(25)19(31-21)13-7-5-6-8-15(13)24(26,27)28/h5-12H,1-4H3,(H,32,34,35)
InChIKeyXAHYHNZFZYKPKE-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.45
Rot. Bonds4

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

6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 153292913) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID153292913
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
SMILESCC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C24H21ClF3N5O2/c1-11(2)17-20(18(12(3)4)30-10-29-17)33-21-14(22(34)32-23(33)35)9-16(25)19(31-21)13-7-5-6-8-15(13)24(26,27)28/h5-12H,1-4H3,(H,32,34,35)
InChIKeyXAHYHNZFZYKPKE-UHFFFAOYSA-N
XLogP5.45
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 153292913) is 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)c1ncnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3C(F)(F)F)nc21.
What is the InChIKey of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XAHYHNZFZYKPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-11(2)17-20(18(12(3)4)30-10-29-17)33-21-14(22(34)32-23(33)35)9-16(25)19(31-21)13-7-5-6-8-15(13)24(26,27)28/h5-12H,1-4H3,(H,32,34,35).
What are the key properties of 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 503.91 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-[2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 153292913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).