7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one

C19H18F5N5O2 — CID 169118331

IUPAC7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
SMILESNc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1C(F)F
InChIInChI=1S/C19H18F5N5O2/c20-13-6-11-14(7-10(13)17-26-8-12(15(21)22)16(25)28-17)27-9-29(18(11)30)4-2-1-3-5-31-19(23)24/h6-9,15,19H,1-5H2,(H2,25,26,28)
InChIKeyUEIIAGMRFTXTRE-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.92
Rot. Bonds9

About 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one

7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one (PubChem CID 169118331) has the molecular formula C19H18F5N5O2 and a molecular weight of 443.38 g/mol. Its IUPAC name is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
PubChem CID169118331
Molecular FormulaC19H18F5N5O2
Molecular Weight443.38 g/mol
Exact Mass443.14
IUPAC Name7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one
SMILESNc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1C(F)F
InChIInChI=1S/C19H18F5N5O2/c20-13-6-11-14(7-10(13)17-26-8-12(15(21)22)16(25)28-17)27-9-29(18(11)30)4-2-1-3-5-31-19(23)24/h6-9,15,19H,1-5H2,(H2,25,26,28)
InChIKeyUEIIAGMRFTXTRE-UHFFFAOYSA-N
XLogP3.92
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-Difluorophenylamino)-4-trifluoromethyl-pyrimidine-5-carboxylic acid (tetrahydro-pyran-4-ylmethyl)-amide
CID 10341839
N-(3-fluoro-4-methylphenyl)-4-methyl-3-[[(E)-3-pyrimidin-5-ylprop-2-enoyl]amino]benzamide
CID 49803643
3-({2-[(3-carbamoylphenyl)amino]pyrimidin-4-yl}amino)-N,N,4-trimethylbenzamide
CID 25138026
N-[5-[[2-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]-2,4-bis(methylamino)pyrimidine-5-carboxamide
CID 44454651
N-(2-Methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl)pyrimidine-5-carboxamide
CID 44560546
4-fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide
CID 122181359
4-(methylamino)-2-[4-methyl-3-(prop-2-enoylamino)anilino]-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrimidine-5-carboxamide
CID 137654059
2-fluoro-N,4-dimethyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 90331352
2-Fluoro-4-methyl-5-[[4-[2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 90331524
4-[4-(4-fluoroanilino)pyrimidin-2-yl]-N,N-dimethylbenzamide
CID 3233616
2-[[2-Anilino-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 49830519
4-(2-Aminopyrimidin-4-yl)-2-piperidin-1-ylbenzamide
CID 49830836

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one (CID 169118331) is 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one is Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1C(F)F.
What is the InChIKey of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?
The InChIKey is UEIIAGMRFTXTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N5O2/c20-13-6-11-14(7-10(13)17-26-8-12(15(21)22)16(25)28-17)27-9-29(18(11)30)4-2-1-3-5-31-19(23)24/h6-9,15,19H,1-5H2,(H2,25,26,28).
What are the key properties of 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one?
7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one has a molecular weight of 443.38 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 169118331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).