6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C25H21N9O3 — CID 58686852

About 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686852) has the molecular formula C25H21N9O3 and a molecular weight of 495.50 g/mol. Its IUPAC name is 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58686852
• Molecular Formula: C25H21N9O3
• Molecular Weight: 495.50 g/mol
• Exact Mass: 495.18
• IUPAC Name: 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Cn1nnc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2cc(C(=O)NCc3ccc4cnoc4c3)ncn2)n1
• InChI: InChI=1S/C25H21N9O3/c1-34-32-23(31-33-34)16-4-6-18-15(9-16)5-7-19(18)30-25(36)21-10-20(27-13-28-21)24(35)26-11-14-2-3-17-12-29-37-22(17)8-14/h2-4,6,8-10,12-13,19H,5,7,11H2,1H3,(H,26,35)(H,30,36)/t19-/m1/s1
• InChIKey: UTTBOGLADPDZSL-LJQANCHMSA-N
• XLogP: 2.16
• TPSA: 153.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.50
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686852) is 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cn1nnc(-c2ccc3c(c2)CC[C@H]3NC(=O)c2cc(C(=O)NCc3ccc4cnoc4c3)ncn2)n1.

What is the InChIKey of 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is UTTBOGLADPDZSL-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21N9O3/c1-34-32-23(31-33-34)16-4-6-18-15(9-16)5-7-19(18)30-25(36)21-10-20(27-13-28-21)24(35)26-11-14-2-3-17-12-29-37-22(17)8-14/h2-4,6,8-10,12-13,19H,5,7,11H2,1H3,(H,26,35)(H,30,36)/t19-/m1/s1.

What are the key properties of 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 495.50 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(1,2-benzoxazol-6-ylmethyl)-4-N-[(1R)-5-(2-methyltetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).