3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide

C21H17N5O3 — CID 118240520

IUPAC3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)COC4)onc12
InChIInChI=1S/C21H17N5O3/c22-19(27)14-8-4-7-13-17(14)26-29-18(13)21-24-16-11-28-10-15(16)20(25-21)23-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,27)(H,23,24,25)
InChIKeyIJCPVOLQTJNEMW-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.03
Rot. Bonds5

About 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide

3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide (PubChem CID 118240520) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
PubChem CID118240520
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)COC4)onc12
InChIInChI=1S/C21H17N5O3/c22-19(27)14-8-4-7-13-17(14)26-29-18(13)21-24-16-11-28-10-15(16)20(25-21)23-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,27)(H,23,24,25)
InChIKeyIJCPVOLQTJNEMW-UHFFFAOYSA-N
XLogP3.03
TPSA116.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118239881
3-[4-(benzylamino)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240095
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
3-[4-(benzylamino)-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239553
3-[4-(benzylamino)-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-yl]-2-methyl-1-benzofuran-7-carboxamide
CID 118239826
1-[4-(benzylamino)-6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 122685492
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)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]-2H-indazole-7-carboxamide
CID 118239953
1-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2H-isoindole-4-carboxamide
CID 118240416
1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 118239773
3-[4-(benzylamino)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-yl]-2-methyl-1H-indole-7-carboxamide
CID 118239647
1-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]indazole-4-carboxamide
CID 118240054

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide (CID 118240520) is 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide is NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)COC4)onc12.
What is the InChIKey of 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
The InChIKey is IJCPVOLQTJNEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c22-19(27)14-8-4-7-13-17(14)26-29-18(13)21-24-16-11-28-10-15(16)20(25-21)23-9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H2,22,27)(H,23,24,25).
What are the key properties of 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide has a molecular weight of 387.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide is sourced from PubChem (CID 118240520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).