methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate

C16H15N7O3 — CID 58916770

IUPACmethyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)ncn1
InChIInChI=1S/C16H15N7O3/c1-9(10-3-5-11(6-4-10)14-20-22-23-21-14)19-15(24)12-7-13(16(25)26-2)18-8-17-12/h3-9H,1-2H3,(H,19,24)(H,20,21,22,23)/t9-/m0/s1
InChIKeyBSWBRTLUXKCHIG-VIFPVBQESA-N
MW353.34 g/mol
LogP0.93
Rot. Bonds5

About methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate

methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 58916770) has the molecular formula C16H15N7O3 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID58916770
Molecular FormulaC16H15N7O3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Namemethyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)ncn1
InChIInChI=1S/C16H15N7O3/c1-9(10-3-5-11(6-4-10)14-20-22-23-21-14)19-15(24)12-7-13(16(25)26-2)18-8-17-12/h3-9H,1-2H3,(H,19,24)(H,20,21,22,23)/t9-/m0/s1
InChIKeyBSWBRTLUXKCHIG-VIFPVBQESA-N
XLogP0.93
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-[[3-(difluoromethoxy)phenyl]methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 25005748
4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]-6-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]pyrimidine-4,6-dicarboxamide
CID 58916816
6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-[2-(pyrimidin-4-ylmethyl)tetrazol-5-yl]phenyl]ethyl]pyrimidine-4,6-dicarboxamide;6-N-[(4-fluorophenyl)methyl]-4-N-[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 161067274
6-bromo-1,3-dimethyl-2-oxo-N-[1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]benzimidazole-5-carboxamide
CID 166391695
N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]-4-(2H-tetrazol-5-yl)benzamide
CID 31354794
4-N-[[2-ethyl-4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 143272971
6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
CID 58916785
methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718
ethane;molecular hydrogen;5-(4-propan-2-ylphenyl)-2H-tetrazole
CID 145087204
amino-[amino-[4-[1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]phenyl]methylidene]-methylazanium
CID 163632657
6-N-[(4-isocyanophenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide;4-N-[(3-methoxyphenyl)methyl]-6-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrimidine-4,6-dicarboxamide
CID 162153529
methyl 4-[1-(2H-tetrazol-5-yl)ethylamino]pyridine-2-carboxylate
CID 66287461

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate (CID 58916770) is methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)N[C@@H](C)c2ccc(-c3nn[nH]n3)cc2)ncn1.
What is the InChIKey of methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is BSWBRTLUXKCHIG-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15N7O3/c1-9(10-3-5-11(6-4-10)14-20-22-23-21-14)19-15(24)12-7-13(16(25)26-2)18-8-17-12/h3-9H,1-2H3,(H,19,24)(H,20,21,22,23)/t9-/m0/s1.
What are the key properties of methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate?
methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1S)-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 58916770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).