[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate

C19H19ClF3N5O — CID 118368954

IUPAC[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)C(C)c1cc2c(cc1F)CN=C(c1ncc(Cl)cc1C)N2
InChIInChI=1S/C19H19ClF3N5O/c1-9-3-12(20)7-26-16(9)17-27-6-11-4-14(21)13(5-15(11)28-17)10(2)19(22,23)8-29-18(24)25/h3-5,7,10H,6,8H2,1-2H3,(H3,24,25)(H,27,28)
InChIKeyMRVIECYSOYBCJL-UHFFFAOYSA-N
MW425.84 g/mol
LogP4.20
Rot. Bonds5

About [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate

[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate (PubChem CID 118368954) has the molecular formula C19H19ClF3N5O and a molecular weight of 425.84 g/mol. Its IUPAC name is [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate.

Molecular Properties

Compound Name[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate
PubChem CID118368954
Molecular FormulaC19H19ClF3N5O
Molecular Weight425.84 g/mol
Exact Mass425.12
IUPAC Name[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate
SMILES[H]/N=C(\N)OCC(F)(F)C(C)c1cc2c(cc1F)CN=C(c1ncc(Cl)cc1C)N2
InChIInChI=1S/C19H19ClF3N5O/c1-9-3-12(20)7-26-16(9)17-27-6-11-4-14(21)13(5-15(11)28-17)10(2)19(22,23)8-29-18(24)25/h3-5,7,10H,6,8H2,1-2H3,(H3,24,25)(H,27,28)
InChIKeyMRVIECYSOYBCJL-UHFFFAOYSA-N
XLogP4.20
TPSA96.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate?
The IUPAC name of [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate (CID 118368954) is [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate.
What is the SMILES notation for [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate?
The canonical SMILES for [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate is [H]/N=C(\N)OCC(F)(F)C(C)c1cc2c(cc1F)CN=C(c1ncc(Cl)cc1C)N2.
What is the InChIKey of [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate?
The InChIKey is MRVIECYSOYBCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N5O/c1-9-3-12(20)7-26-16(9)17-27-6-11-4-14(21)13(5-15(11)28-17)10(2)19(22,23)8-29-18(24)25/h3-5,7,10H,6,8H2,1-2H3,(H3,24,25)(H,27,28).
What are the key properties of [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate?
[3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate has a molecular weight of 425.84 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(5-chloro-3-methyl-2-pyridinyl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-2,2-difluorobutyl] carbamimidate is sourced from PubChem (CID 118368954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).