4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

C22H20N8O2 — CID 58916802

IUPAC4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(-c3nn[nH]n3)cc2)ncn1)c1ccccc1
InChIInChI=1S/C22H20N8O2/c1-14(16-5-3-2-4-6-16)26-22(32)19-11-18(24-13-25-19)21(31)23-12-15-7-9-17(10-8-15)20-27-29-30-28-20/h2-11,13-14H,12H2,1H3,(H,23,31)(H,26,32)(H,27,28,29,30)/t14-/m1/s1
InChIKeyDPCROEHBPNOXTA-CQSZACIVSA-N
MW428.46 g/mol
LogP2.08
Rot. Bonds7

About 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide

4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58916802) has the molecular formula C22H20N8O2 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
PubChem CID58916802
Molecular FormulaC22H20N8O2
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(-c3nn[nH]n3)cc2)ncn1)c1ccccc1
InChIInChI=1S/C22H20N8O2/c1-14(16-5-3-2-4-6-16)26-22(32)19-11-18(24-13-25-19)21(31)23-12-15-7-9-17(10-8-15)20-27-29-30-28-20/h2-11,13-14H,12H2,1H3,(H,23,31)(H,26,32)(H,27,28,29,30)/t14-/m1/s1
InChIKeyDPCROEHBPNOXTA-CQSZACIVSA-N
XLogP2.08
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 58916802) is 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)NCc2ccc(-c3nn[nH]n3)cc2)ncn1)c1ccccc1.
What is the InChIKey of 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is DPCROEHBPNOXTA-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20N8O2/c1-14(16-5-3-2-4-6-16)26-22(32)19-11-18(24-13-25-19)21(31)23-12-15-7-9-17(10-8-15)20-27-29-30-28-20/h2-11,13-14H,12H2,1H3,(H,23,31)(H,26,32)(H,27,28,29,30)/t14-/m1/s1.
What are the key properties of 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 428.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1R)-1-phenylethyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58916802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).