3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide

C17H29N5O2 — CID 136665226

IUPAC3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)CCN2CCCCCCC2)n1
InChIInChI=1S/C17H29N5O2/c1-14-13-16(24)21-17(20-14)19-9-8-18-15(23)7-12-22-10-5-3-2-4-6-11-22/h13H,2-12H2,1H3,(H,18,23)(H2,19,20,21,24)
InChIKeyGUECCTAXVMNGGS-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.26
Rot. Bonds7

About 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide

3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide (PubChem CID 136665226) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide
PubChem CID136665226
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)CCN2CCCCCCC2)n1
InChIInChI=1S/C17H29N5O2/c1-14-13-16(24)21-17(20-14)19-9-8-18-15(23)7-12-22-10-5-3-2-4-6-11-22/h13H,2-12H2,1H3,(H,18,23)(H2,19,20,21,24)
InChIKeyGUECCTAXVMNGGS-UHFFFAOYSA-N
XLogP1.26
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-[(3R)-3-phenylpiperidin-1-yl]acetamide
CID 136861452
cis-(1S,2R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-2-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 136664918
1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-2-(2-piperidin-1-ylethyl)guanidine
CID 135762369
(3S)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
CID 136858396
(2R)-2-amino-3-methyl-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]butanamide
CID 136662261
(3R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 136916442
(2R)-2-amino-3-methyl-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]butanamide;hydrochloride
CID 154901897
2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
CID 136665349
(2R)-2-hydroxy-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]-4-methylsulfanylbutanamide
CID 136864153
(1R)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclohex-3-ene-1-carboxamide
CID 136782473
3-piperidin-1-yl-N-propylpropanamide
CID 110688262
1-[2-(1-adamantyl)propan-2-yl]-3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]urea
CID 137001785

Frequently Asked Questions

What is the IUPAC name of 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide?
The IUPAC name of 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide (CID 136665226) is 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide.
What is the SMILES notation for 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide?
The canonical SMILES for 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide is Cc1cc(=O)[nH]c(NCCNC(=O)CCN2CCCCCCC2)n1.
What is the InChIKey of 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide?
The InChIKey is GUECCTAXVMNGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-14-13-16(24)21-17(20-14)19-9-8-18-15(23)7-12-22-10-5-3-2-4-6-11-22/h13H,2-12H2,1H3,(H,18,23)(H2,19,20,21,24).
What are the key properties of 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide?
3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide has a molecular weight of 335.45 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocan-1-yl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]propanamide is sourced from PubChem (CID 136665226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).