6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C21H20N10O2 — CID 58686152

IUPAC6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCn1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)cn1
InChIInChI=1S/C21H20N10O2/c1-31-10-12(9-25-31)8-22-20(32)17-7-18(24-11-23-17)21(33)26-16-5-3-13-6-14(2-4-15(13)16)19-27-29-30-28-19/h2,4,6-7,9-11,16H,3,5,8H2,1H3,(H,22,32)(H,26,33)(H,27,28,29,30)/t16-/m0/s1
InChIKeyWHMOUBGFPBNLSV-INIZCTEOSA-N
MW444.46 g/mol
LogP0.74
Rot. Bonds6

About 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58686152) has the molecular formula C21H20N10O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID58686152
Molecular FormulaC21H20N10O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCn1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)cn1
InChIInChI=1S/C21H20N10O2/c1-31-10-12(9-25-31)8-22-20(32)17-7-18(24-11-23-17)21(33)26-16-5-3-13-6-14(2-4-15(13)16)19-27-29-30-28-19/h2,4,6-7,9-11,16H,3,5,8H2,1H3,(H,22,32)(H,26,33)(H,27,28,29,30)/t16-/m0/s1
InChIKeyWHMOUBGFPBNLSV-INIZCTEOSA-N
XLogP0.74
TPSA156.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58686152) is 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cn1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4cc(-c5nn[nH]n5)ccc43)ncn2)cn1.
What is the InChIKey of 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is WHMOUBGFPBNLSV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20N10O2/c1-31-10-12(9-25-31)8-22-20(32)17-7-18(24-11-23-17)21(33)26-16-5-3-13-6-14(2-4-15(13)16)19-27-29-30-28-19/h2,4,6-7,9-11,16H,3,5,8H2,1H3,(H,22,32)(H,26,33)(H,27,28,29,30)/t16-/m0/s1.
What are the key properties of 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 444.46 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1-methylpyrazol-4-yl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58686152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).