3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine

C24H32N12O — CID 145142914

IUPAC3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine
SMILESCCCc1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.CN.[H]/N=C(\N=N\[H])c1c(N)ncnc1N
InChIInChI=1S/C18H20N4O.C5H7N7.CH5N/c1-3-5-16-20-15-7-4-6-14(12-10-19-21(2)11-12)17(15)18(23)22(16)13-8-9-13;6-3-2(5(8)12-9)4(7)11-1-10-3;1-2/h4,6-7,10-11,13H,3,5,8-9H2,1-2H3;1,8-9H,(H4,6,7,10,11);2H2,1H3/b;8-5-,12-9+;
InChIKeyOKQDESFCKOMVLZ-QUQNITOWSA-N
MW504.60 g/mol
LogP2.66
Rot. Bonds5

About 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine

3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine (PubChem CID 145142914) has the molecular formula C24H32N12O and a molecular weight of 504.60 g/mol. Its IUPAC name is 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine.

Molecular Properties

Compound Name3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine
PubChem CID145142914
Molecular FormulaC24H32N12O
Molecular Weight504.60 g/mol
Exact Mass504.28
IUPAC Name3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine
SMILESCCCc1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.CN.[H]/N=C(\N=N\[H])c1c(N)ncnc1N
InChIInChI=1S/C18H20N4O.C5H7N7.CH5N/c1-3-5-16-20-15-7-4-6-14(12-10-19-21(2)11-12)17(15)18(23)22(16)13-8-9-13;6-3-2(5(8)12-9)4(7)11-1-10-3;1-2/h4,6-7,10-11,13H,3,5,8-9H2,1-2H3;1,8-9H,(H4,6,7,10,11);2H2,1H3/b;8-5-,12-9+;
InChIKeyOKQDESFCKOMVLZ-QUQNITOWSA-N
XLogP2.66
TPSA216.61 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine?
The IUPAC name of 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine (CID 145142914) is 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine.
What is the SMILES notation for 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine?
The canonical SMILES for 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine is CCCc1nc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.CN.[H]/N=C(\N=N\[H])c1c(N)ncnc1N.
What is the InChIKey of 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine?
The InChIKey is OKQDESFCKOMVLZ-QUQNITOWSA-N. The full InChI is InChI=1S/C18H20N4O.C5H7N7.CH5N/c1-3-5-16-20-15-7-4-6-14(12-10-19-21(2)11-12)17(15)18(23)22(16)13-8-9-13;6-3-2(5(8)12-9)4(7)11-1-10-3;1-2/h4,6-7,10-11,13H,3,5,8-9H2,1-2H3;1,8-9H,(H4,6,7,10,11);2H2,1H3/b;8-5-,12-9+;.
What are the key properties of 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine?
3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine has a molecular weight of 504.60 g/mol, XLogP of 2.66, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(1-methylpyrazol-4-yl)-2-propylquinazolin-4-one;4,6-diamino-N-iminopyrimidine-5-carboximidamide;methanamine is sourced from PubChem (CID 145142914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).