2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide

C18H12F2N4O3 — CID 109270459

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H12F2N4O3/c19-13-3-1-11(5-14(13)20)23-17(25)10-7-21-18(22-8-10)24-12-2-4-15-16(6-12)27-9-26-15/h1-8H,9H2,(H,23,25)(H,21,22,24)
InChIKeyBQALZWSUBBSPHY-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.48
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide (PubChem CID 109270459) has the molecular formula C18H12F2N4O3 and a molecular weight of 370.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
PubChem CID109270459
Molecular FormulaC18H12F2N4O3
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cnc(Nc2ccc3c(c2)OCO3)nc1
InChIInChI=1S/C18H12F2N4O3/c19-13-3-1-11(5-14(13)20)23-17(25)10-7-21-18(22-8-10)24-12-2-4-15-16(6-12)27-9-26-15/h1-8H,9H2,(H,23,25)(H,21,22,24)
InChIKeyBQALZWSUBBSPHY-UHFFFAOYSA-N
XLogP3.48
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109270447
N-(1,3-benzodioxol-5-yl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109268567
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736
2-(4-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268923
2-(3,4-dichloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109270604
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268433
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
2-(3-chloroanilino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide
CID 109268814
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
2-(3,4-difluoroanilino)-N-(3,5-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266908
N-(3-chloro-4-methylphenyl)-2-(3,4-difluoroanilino)pyrimidine-5-carboxamide
CID 109269177

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide (CID 109270459) is 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide is O=C(Nc1ccc(F)c(F)c1)c1cnc(Nc2ccc3c(c2)OCO3)nc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide?
The InChIKey is BQALZWSUBBSPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N4O3/c19-13-3-1-11(5-14(13)20)23-17(25)10-7-21-18(22-8-10)24-12-2-4-15-16(6-12)27-9-26-15/h1-8H,9H2,(H,23,25)(H,21,22,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide has a molecular weight of 370.32 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(3,4-difluorophenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109270459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).