2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide

C22H26N8O2 — CID 168914033

IUPAC2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)nc(N1CCCCC1)n2C.COc1nc(N)ncc1C#N
InChIInChI=1S/C16H20N4O.C6H6N4O/c1-3-15(21)17-12-7-8-14-13(11-12)18-16(19(14)2)20-9-5-4-6-10-20;1-11-5-4(2-7)3-9-6(8)10-5/h3,7-8,11H,1,4-6,9-10H2,2H3,(H,17,21);3H,1H3,(H2,8,9,10)
InChIKeyFIBIQTAYMOKXAY-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.63
Rot. Bonds4

About 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide

2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide (PubChem CID 168914033) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide
PubChem CID168914033
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(c1)nc(N1CCCCC1)n2C.COc1nc(N)ncc1C#N
InChIInChI=1S/C16H20N4O.C6H6N4O/c1-3-15(21)17-12-7-8-14-13(11-12)18-16(19(14)2)20-9-5-4-6-10-20;1-11-5-4(2-7)3-9-6(8)10-5/h3,7-8,11H,1,4-6,9-10H2,2H3,(H,17,21);3H,1H3,(H2,8,9,10)
InChIKeyFIBIQTAYMOKXAY-UHFFFAOYSA-N
XLogP2.63
TPSA134.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
The IUPAC name of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide (CID 168914033) is 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide.
What is the SMILES notation for 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
The canonical SMILES for 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide is C=CC(=O)Nc1ccc2c(c1)nc(N1CCCCC1)n2C.COc1nc(N)ncc1C#N.
What is the InChIKey of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
The InChIKey is FIBIQTAYMOKXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.C6H6N4O/c1-3-15(21)17-12-7-8-14-13(11-12)18-16(19(14)2)20-9-5-4-6-10-20;1-11-5-4(2-7)3-9-6(8)10-5/h3,7-8,11H,1,4-6,9-10H2,2H3,(H,17,21);3H,1H3,(H2,8,9,10).
What are the key properties of 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide?
2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide has a molecular weight of 434.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methoxypyrimidine-5-carbonitrile;N-(1-methyl-2-piperidin-1-ylbenzimidazol-5-yl)prop-2-enamide is sourced from PubChem (CID 168914033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).