3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide

C22H19N5O3 — CID 122685568

IUPAC3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)CCOC4)noc12
InChIInChI=1S/C22H19N5O3/c23-20(28)16-8-4-7-15-18(27-30-19(15)16)22-25-17-12-29-10-9-14(17)21(26-22)24-11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H2,23,28)(H,24,25,26)
InChIKeyOKYLPDHTAHQUNR-UHFFFAOYSA-N
MW401.43 g/mol
LogP3.07
Rot. Bonds5

About 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide

3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide (PubChem CID 122685568) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
PubChem CID122685568
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)CCOC4)noc12
InChIInChI=1S/C22H19N5O3/c23-20(28)16-8-4-7-15-18(27-30-19(15)16)22-25-17-12-29-10-9-14(17)21(26-22)24-11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H2,23,28)(H,24,25,26)
InChIKeyOKYLPDHTAHQUNR-UHFFFAOYSA-N
XLogP3.07
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide with MolForge

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Related Compounds

3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240520
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240345
1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240054
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1-benzothiophene-7-carboxamide
CID 118239970
3-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 122685330
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
1-[4-(benzylamino)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]-2-benzothiophene-4-carboxamide
CID 122685222
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]-2H-indazole-7-carboxamide
CID 122685453
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118239881

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide (CID 122685568) is 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide is NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)CCOC4)noc12.
What is the InChIKey of 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide?
The InChIKey is OKYLPDHTAHQUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3/c23-20(28)16-8-4-7-15-18(27-30-19(15)16)22-25-17-12-29-10-9-14(17)21(26-22)24-11-13-5-2-1-3-6-13/h1-8H,9-12H2,(H2,23,28)(H,24,25,26).
What are the key properties of 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide?
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide is sourced from PubChem (CID 122685568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).