N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide

C19H25N5O — CID 6899781

IUPACN-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide
SMILESCc1cc(C)nc(C(=O)N/N=C/c2cc(C)n(C3CCCC3)c2C)n1
InChIInChI=1S/C19H25N5O/c1-12-9-13(2)22-18(21-12)19(25)23-20-11-16-10-14(3)24(15(16)4)17-7-5-6-8-17/h9-11,17H,5-8H2,1-4H3,(H,23,25)/b20-11+
InChIKeyQCEGNUCXXBPFNK-RGVLZGJSSA-N
MW339.44 g/mol
LogP3.39
Rot. Bonds4

About N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide

N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide (PubChem CID 6899781) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide
PubChem CID6899781
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC NameN-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide
SMILESCc1cc(C)nc(C(=O)N/N=C/c2cc(C)n(C3CCCC3)c2C)n1
InChIInChI=1S/C19H25N5O/c1-12-9-13(2)22-18(21-12)19(25)23-20-11-16-10-14(3)24(15(16)4)17-7-5-6-8-17/h9-11,17H,5-8H2,1-4H3,(H,23,25)/b20-11+
InChIKeyQCEGNUCXXBPFNK-RGVLZGJSSA-N
XLogP3.39
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide?
The IUPAC name of N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide (CID 6899781) is N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide.
What is the SMILES notation for N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide?
The canonical SMILES for N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide is Cc1cc(C)nc(C(=O)N/N=C/c2cc(C)n(C3CCCC3)c2C)n1.
What is the InChIKey of N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide?
The InChIKey is QCEGNUCXXBPFNK-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H25N5O/c1-12-9-13(2)22-18(21-12)19(25)23-20-11-16-10-14(3)24(15(16)4)17-7-5-6-8-17/h9-11,17H,5-8H2,1-4H3,(H,23,25)/b20-11+.
What are the key properties of N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide?
N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-4,6-dimethylpyrimidine-2-carboxamide is sourced from PubChem (CID 6899781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).