1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione

C25H26F2N6O3 — CID 167609697

IUPAC1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione
SMILESCNc1ccc2c(OC3CCC(N4C(=O)CN(c5cncc(C(C)(F)F)c5)C4=O)CC3)ncnc2c1
InChIInChI=1S/C25H26F2N6O3/c1-25(26,27)15-9-18(12-29-11-15)32-13-22(34)33(24(32)35)17-4-6-19(7-5-17)36-23-20-8-3-16(28-2)10-21(20)30-14-31-23/h3,8-12,14,17,19,28H,4-7,13H2,1-2H3
InChIKeyNWNJMQMBOMMYSA-UHFFFAOYSA-N
MW496.52 g/mol
LogP4.34
Rot. Bonds6

About 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione

1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione (PubChem CID 167609697) has the molecular formula C25H26F2N6O3 and a molecular weight of 496.52 g/mol. Its IUPAC name is 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione
PubChem CID167609697
Molecular FormulaC25H26F2N6O3
Molecular Weight496.52 g/mol
Exact Mass496.20
IUPAC Name1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione
SMILESCNc1ccc2c(OC3CCC(N4C(=O)CN(c5cncc(C(C)(F)F)c5)C4=O)CC3)ncnc2c1
InChIInChI=1S/C25H26F2N6O3/c1-25(26,27)15-9-18(12-29-11-15)32-13-22(34)33(24(32)35)17-4-6-19(7-5-17)36-23-20-8-3-16(28-2)10-21(20)30-14-31-23/h3,8-12,14,17,19,28H,4-7,13H2,1-2H3
InChIKeyNWNJMQMBOMMYSA-UHFFFAOYSA-N
XLogP4.34
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione (CID 167609697) is 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione is CNc1ccc2c(OC3CCC(N4C(=O)CN(c5cncc(C(C)(F)F)c5)C4=O)CC3)ncnc2c1.
What is the InChIKey of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione?
The InChIKey is NWNJMQMBOMMYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O3/c1-25(26,27)15-9-18(12-29-11-15)32-13-22(34)33(24(32)35)17-4-6-19(7-5-17)36-23-20-8-3-16(28-2)10-21(20)30-14-31-23/h3,8-12,14,17,19,28H,4-7,13H2,1-2H3.
What are the key properties of 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione?
1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione has a molecular weight of 496.52 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1-difluoroethyl)-3-pyridinyl]-3-[4-[7-(methylamino)quinazolin-4-yl]oxycyclohexyl]imidazolidine-2,4-dione is sourced from PubChem (CID 167609697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).