N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide

C21H23N5O3 — CID 122294897

IUPACN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2cc(=O)c3ccccc3o2)n1
InChIInChI=1S/C21H23N5O3/c1-14-12-19(26-10-4-5-11-26)25-21(24-14)23-9-8-22-20(28)18-13-16(27)15-6-2-3-7-17(15)29-18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyYYDASBOUFRCQHJ-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.33
Rot. Bonds6

About N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide

N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide (PubChem CID 122294897) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide
PubChem CID122294897
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC NameN-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2cc(=O)c3ccccc3o2)n1
InChIInChI=1S/C21H23N5O3/c1-14-12-19(26-10-4-5-11-26)25-21(24-14)23-9-8-22-20(28)18-13-16(27)15-6-2-3-7-17(15)29-18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,28)(H,23,24,25)
InChIKeyYYDASBOUFRCQHJ-UHFFFAOYSA-N
XLogP2.33
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide
CID 122295157
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-oxochromene-2-carboxamide
CID 122293870
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-oxochromene-2-carboxamide
CID 122295406
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-1,2-oxazole-5-carboxamide
CID 122294344
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-5-nitrofuran-2-carboxamide
CID 122294849
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
2-methoxy-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 50945981
3-fluoro-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075153
2-ethyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]butanamide
CID 121075133
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 121075218
2-(1,3-benzodioxol-5-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]acetamide
CID 122294929

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide (CID 122294897) is N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide is Cc1cc(N2CCCC2)nc(NCCNC(=O)c2cc(=O)c3ccccc3o2)n1.
What is the InChIKey of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is YYDASBOUFRCQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-14-12-19(26-10-4-5-11-26)25-21(24-14)23-9-8-22-20(28)18-13-16(27)15-6-2-3-7-17(15)29-18/h2-3,6-7,12-13H,4-5,8-11H2,1H3,(H,22,28)(H,23,24,25).
What are the key properties of N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide?
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 122294897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).