N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

C20H15F2N5O4 — CID 137126234

IUPACN-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NC(c1ccc2c(c1)OC(F)(F)O2)C1CC1)c1cc(=O)[nH]c(-c2ncccn2)n1
InChIInChI=1S/C20H15F2N5O4/c21-20(22)30-13-5-4-11(8-14(13)31-20)16(10-2-3-10)27-19(29)12-9-15(28)26-18(25-12)17-23-6-1-7-24-17/h1,4-10,16H,2-3H2,(H,27,29)(H,25,26,28)
InChIKeyYJADUBVQSAEDJF-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.43
Rot. Bonds5

About N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 137126234) has the molecular formula C20H15F2N5O4 and a molecular weight of 427.37 g/mol. Its IUPAC name is N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID137126234
Molecular FormulaC20H15F2N5O4
Molecular Weight427.37 g/mol
Exact Mass427.11
IUPAC NameN-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
SMILESO=C(NC(c1ccc2c(c1)OC(F)(F)O2)C1CC1)c1cc(=O)[nH]c(-c2ncccn2)n1
InChIInChI=1S/C20H15F2N5O4/c21-20(22)30-13-5-4-11(8-14(13)31-20)16(10-2-3-10)27-19(29)12-9-15(28)26-18(25-12)17-23-6-1-7-24-17/h1,4-10,16H,2-3H2,(H,27,29)(H,25,26,28)
InChIKeyYJADUBVQSAEDJF-UHFFFAOYSA-N
XLogP2.43
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (CID 137126234) is N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is O=C(NC(c1ccc2c(c1)OC(F)(F)O2)C1CC1)c1cc(=O)[nH]c(-c2ncccn2)n1.
What is the InChIKey of N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is YJADUBVQSAEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O4/c21-20(22)30-13-5-4-11(8-14(13)31-20)16(10-2-3-10)27-19(29)12-9-15(28)26-18(25-12)17-23-6-1-7-24-17/h1,4-10,16H,2-3H2,(H,27,29)(H,25,26,28).
What are the key properties of N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 427.37 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 137126234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).