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

C19H14F2N4O3 — CID 109306600

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1ccnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H14F2N4O3/c20-12-2-3-14(13(21)8-12)24-18(26)15-5-6-22-19(25-15)23-9-11-1-4-16-17(7-11)28-10-27-16/h1-8H,9-10H2,(H,24,26)(H,22,23,25)
InChIKeyANMUFVJSKRUARB-UHFFFAOYSA-N
MW384.34 g/mol
LogP3.35
Rot. Bonds5

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

2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109306600) has the molecular formula C19H14F2N4O3 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
PubChem CID109306600
Molecular FormulaC19H14F2N4O3
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)c1ccnc(NCc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H14F2N4O3/c20-12-2-3-14(13(21)8-12)24-18(26)15-5-6-22-19(25-15)23-9-11-1-4-16-17(7-11)28-10-27-16/h1-8H,9-10H2,(H,24,26)(H,22,23,25)
InChIKeyANMUFVJSKRUARB-UHFFFAOYSA-N
XLogP3.35
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyridine-2-carboxamide
CID 109212478
N-(2,4-difluorophenyl)-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109305603
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyrimidine-4-carboxamide
CID 109306598
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyridazine-3-carboxamide
CID 109120416
N-(2,4-difluorophenyl)-2-(furan-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109303393
2-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyrimidine-4-carboxamide
CID 109298799
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307571
N-(1,3-benzodioxol-5-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109304554
N-(2,4-difluorophenyl)-2-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 109301831
2-(1,3-benzodioxol-5-ylamino)-N-(2-fluorophenyl)pyrimidine-4-carboxamide
CID 109316544
N-(2,4-difluorophenyl)-2-(2-morpholin-4-ylethylamino)pyrimidine-4-carboxamide
CID 109301529
2-(1,3-benzodioxol-5-ylmethylamino)-N-(1-phenylethyl)pyrimidine-4-carboxamide
CID 109304850

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide (CID 109306600) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1ccc(F)cc1F)c1ccnc(NCc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is ANMUFVJSKRUARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N4O3/c20-12-2-3-14(13(21)8-12)24-18(26)15-5-6-22-19(25-15)23-9-11-1-4-16-17(7-11)28-10-27-16/h1-8H,9-10H2,(H,24,26)(H,22,23,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 384.34 g/mol, XLogP of 3.35, 5 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-ylmethylamino)-N-(2,4-difluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109306600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).