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

C21H18N6O2 — CID 118239881

IUPAC3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)onc12
InChIInChI=1S/C21H18N6O2/c22-19(28)14-8-4-7-13-16(14)27-29-18(13)21-25-15-9-10-23-17(15)20(26-21)24-11-12-5-2-1-3-6-12/h1-8,23H,9-11H2,(H2,22,28)(H,24,25,26)
InChIKeyXUPDWOTXIQYHET-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.96
Rot. Bonds5

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

3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide (PubChem CID 118239881) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide.

Molecular Properties

Compound Name3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
PubChem CID118239881
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
SMILESNC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)onc12
InChIInChI=1S/C21H18N6O2/c22-19(28)14-8-4-7-13-16(14)27-29-18(13)21-25-15-9-10-23-17(15)20(26-21)24-11-12-5-2-1-3-6-12/h1-8,23H,9-11H2,(H2,22,28)(H,24,25,26)
InChIKeyXUPDWOTXIQYHET-UHFFFAOYSA-N
XLogP2.96
TPSA118.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-benzofuran-4-carboxamide
CID 118239773
3-[4-(benzylamino)-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240520
3-[4-(benzylamino)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide
CID 118240095
1-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-2-benzofuran-4-carboxamide
CID 118239431
3-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-2-yl]-2,1-benzothiazole-7-carboxamide
CID 118239600
3-[4-(benzylamino)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-b]azepin-2-yl]-1,2-benzothiazole-7-carboxamide
CID 118239758
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685183
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
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]-1,2-benzoxazole-7-carboxamide
CID 122685568
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118240600

Frequently Asked Questions

What is the IUPAC name of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
The IUPAC name of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide (CID 118239881) is 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide.
What is the SMILES notation for 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
The canonical SMILES for 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide is NC(=O)c1cccc2c(-c3nc4c(c(NCc5ccccc5)n3)NCC4)onc12.
What is the InChIKey of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
The InChIKey is XUPDWOTXIQYHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c22-19(28)14-8-4-7-13-16(14)27-29-18(13)21-25-15-9-10-23-17(15)20(26-21)24-11-12-5-2-1-3-6-12/h1-8,23H,9-11H2,(H2,22,28)(H,24,25,26).
What are the key properties of 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide?
3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2,1-benzoxazole-7-carboxamide is sourced from PubChem (CID 118239881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).