N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide

C23H23N9O2 — CID 167771011

IUPACN-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide
SMILESCc1cc(=O)[nH]c(N2CCC(NC(=O)c3cccc(Nc4ccc(-c5nn[nH]n5)cc4)c3)C2)n1
InChIInChI=1S/C23H23N9O2/c1-14-11-20(33)27-23(24-14)32-10-9-19(13-32)26-22(34)16-3-2-4-18(12-16)25-17-7-5-15(6-8-17)21-28-30-31-29-21/h2-8,11-12,19,25H,9-10,13H2,1H3,(H,26,34)(H,24,27,33)(H,28,29,30,31)
InChIKeyHXAKYFYSCQFTKN-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.01
Rot. Bonds6

About N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide

N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide (PubChem CID 167771011) has the molecular formula C23H23N9O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide.

Molecular Properties

Compound NameN-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide
PubChem CID167771011
Molecular FormulaC23H23N9O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC NameN-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide
SMILESCc1cc(=O)[nH]c(N2CCC(NC(=O)c3cccc(Nc4ccc(-c5nn[nH]n5)cc4)c3)C2)n1
InChIInChI=1S/C23H23N9O2/c1-14-11-20(33)27-23(24-14)32-10-9-19(13-32)26-22(34)16-3-2-4-18(12-16)25-17-7-5-15(6-8-17)21-28-30-31-29-21/h2-8,11-12,19,25H,9-10,13H2,1H3,(H,26,34)(H,24,27,33)(H,28,29,30,31)
InChIKeyHXAKYFYSCQFTKN-UHFFFAOYSA-N
XLogP2.01
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide?
The IUPAC name of N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide (CID 167771011) is N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide.
What is the SMILES notation for N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide?
The canonical SMILES for N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide is Cc1cc(=O)[nH]c(N2CCC(NC(=O)c3cccc(Nc4ccc(-c5nn[nH]n5)cc4)c3)C2)n1.
What is the InChIKey of N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide?
The InChIKey is HXAKYFYSCQFTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2/c1-14-11-20(33)27-23(24-14)32-10-9-19(13-32)26-22(34)16-3-2-4-18(12-16)25-17-7-5-15(6-8-17)21-28-30-31-29-21/h2-8,11-12,19,25H,9-10,13H2,1H3,(H,26,34)(H,24,27,33)(H,28,29,30,31).
What are the key properties of N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide?
N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide has a molecular weight of 457.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]-3-[4-(2H-tetrazol-5-yl)anilino]benzamide is sourced from PubChem (CID 167771011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).