1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide

C22H31N9O2 — CID 137128936

IUPAC1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide
SMILESCCN1CN=CN/C(=N/C2CC(C(=O)NC)N(C(=O)C3CC3)C2)C/N=C\1c1cnc(C)nc1
InChIInChI=1S/C22H31N9O2/c1-4-30-13-24-12-28-19(10-27-20(30)16-8-25-14(2)26-9-16)29-17-7-18(21(32)23-3)31(11-17)22(33)15-5-6-15/h8-9,12,15,17-18H,4-7,10-11,13H2,1-3H3,(H,23,32)(H,24,28,29)/b27-20-
InChIKeyQCZWVWRZPFFWNY-OOAXWGSJSA-N
MW453.55 g/mol
LogP-0.03
Rot. Bonds5

About 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide

1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide (PubChem CID 137128936) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide
PubChem CID137128936
Molecular FormulaC22H31N9O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC Name1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide
SMILESCCN1CN=CN/C(=N/C2CC(C(=O)NC)N(C(=O)C3CC3)C2)C/N=C\1c1cnc(C)nc1
InChIInChI=1S/C22H31N9O2/c1-4-30-13-24-12-28-19(10-27-20(30)16-8-25-14(2)26-9-16)29-17-7-18(21(32)23-3)31(11-17)22(33)15-5-6-15/h8-9,12,15,17-18H,4-7,10-11,13H2,1-3H3,(H,23,32)(H,24,28,29)/b27-20-
InChIKeyQCZWVWRZPFFWNY-OOAXWGSJSA-N
XLogP-0.03
TPSA127.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide (CID 137128936) is 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide is CCN1CN=CN/C(=N/C2CC(C(=O)NC)N(C(=O)C3CC3)C2)C/N=C\1c1cnc(C)nc1.
What is the InChIKey of 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is QCZWVWRZPFFWNY-OOAXWGSJSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-4-30-13-24-12-28-19(10-27-20(30)16-8-25-14(2)26-9-16)29-17-7-18(21(32)23-3)31(11-17)22(33)15-5-6-15/h8-9,12,15,17-18H,4-7,10-11,13H2,1-3H3,(H,23,32)(H,24,28,29)/b27-20-.
What are the key properties of 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide?
1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 453.55 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropanecarbonyl)-4-[[5-ethyl-6-(2-methylpyrimidin-5-yl)-4,8-dihydro-1H-1,3,5,7-tetrazonin-9-ylidene]amino]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 137128936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).