7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C14H14ClF5N4O — CID 178145830

IUPAC7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(CC(F)(F)F)Cc2cnc(Cl)nc2N1C1CCC(F)(F)CC1
InChIInChI=1S/C14H14ClF5N4O/c15-11-21-5-8-6-23(7-14(18,19)20)12(25)24(10(8)22-11)9-1-3-13(16,17)4-2-9/h5,9H,1-4,6-7H2
InChIKeyGURGYNXGHKJPOF-UHFFFAOYSA-N
MW384.74 g/mol
LogP4.01
Rot. Bonds2

About 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 178145830) has the molecular formula C14H14ClF5N4O and a molecular weight of 384.74 g/mol. Its IUPAC name is 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID178145830
Molecular FormulaC14H14ClF5N4O
Molecular Weight384.74 g/mol
Exact Mass384.08
IUPAC Name7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESO=C1N(CC(F)(F)F)Cc2cnc(Cl)nc2N1C1CCC(F)(F)CC1
InChIInChI=1S/C14H14ClF5N4O/c15-11-21-5-8-6-23(7-14(18,19)20)12(25)24(10(8)22-11)9-1-3-13(16,17)4-2-9/h5,9H,1-4,6-7H2
InChIKeyGURGYNXGHKJPOF-UHFFFAOYSA-N
XLogP4.01
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.74
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 178145830) is 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is O=C1N(CC(F)(F)F)Cc2cnc(Cl)nc2N1C1CCC(F)(F)CC1.
What is the InChIKey of 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is GURGYNXGHKJPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF5N4O/c15-11-21-5-8-6-23(7-14(18,19)20)12(25)24(10(8)22-11)9-1-3-13(16,17)4-2-9/h5,9H,1-4,6-7H2.
What are the key properties of 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 384.74 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4,4-difluorocyclohexyl)-3-(2,2,2-trifluoroethyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 178145830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).