3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide

C13H21N5O2 — CID 123838558

IUPAC3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCC1=CC2=CN(CCCNC(=O)CCN)C(=O)NC2N1
InChIInChI=1S/C13H21N5O2/c1-9-7-10-8-18(13(20)17-12(10)16-9)6-2-5-15-11(19)3-4-14/h7-8,12,16H,2-6,14H2,1H3,(H,15,19)(H,17,20)
InChIKeyAFUHLYKJYCBUCP-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.42
Rot. Bonds6

About 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide

3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (PubChem CID 123838558) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
PubChem CID123838558
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide
SMILESCC1=CC2=CN(CCCNC(=O)CCN)C(=O)NC2N1
InChIInChI=1S/C13H21N5O2/c1-9-7-10-8-18(13(20)17-12(10)16-9)6-2-5-15-11(19)3-4-14/h7-8,12,16H,2-6,14H2,1H3,(H,15,19)(H,17,20)
InChIKeyAFUHLYKJYCBUCP-UHFFFAOYSA-N
XLogP-0.42
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,1-diethylurea
CID 60472215
3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1,1-dimethylurea
CID 72060937
2,4-diamino-1-[1-(dimethylamino)propyl]-6-oxo-N-propylpyridine-3-carboxamide;N-methylmethanamine
CID 20223188
2,4-diamino-N,1-bis[3-(dimethylamino)propyl]-6-oxopyridine-3-carboxamide
CID 53847305
2,4-diamino-N,1-bis[1-(dimethylamino)propyl]-6-oxopyridine-3-carboxamide
CID 70431193
N-[3-(diaminomethylideneamino)propyl]-3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propanamide
CID 123225761
2-[(8aR)-1,5,6,8a-tetrahydroimidazo[1,2-a]pyridin-3-yl]-N-methylprop-2-enamide
CID 135202509
ethane;6-ethyl-1-[(Z,2E)-2-ethylidenepent-3-enyl]-2,2,3-trimethyl-5-[(Z)-prop-1-enyl]pyrimidin-4-one;1,3,4,5-tetrahydroimidazo[4,5-b]pyridin-2-one
CID 144931190
N-[(2,7-dimethyl-5-oxo-3H-indolizin-6-yl)methyl]-2-methylpropanamide
CID 162099596
1-[(1E,3Z)-1,4-diamino-5-methylhexa-1,3-dien-2-yl]-1,3-diazinane-2,4-dione;ethane
CID 166112620
1-[(4E)-2-methylhepta-2,4-dien-4-yl]-1,3-diazinane-2,4-dione
CID 172265396
5-[(E)-2-(3,5-dimethyl-2-oxo-1H-imidazol-4-yl)ethenyl]-1H-pyrimidine-2,4-dione
CID 174277909

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The IUPAC name of 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide (CID 123838558) is 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide.
What is the SMILES notation for 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The canonical SMILES for 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is CC1=CC2=CN(CCCNC(=O)CCN)C(=O)NC2N1.
What is the InChIKey of 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
The InChIKey is AFUHLYKJYCBUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-9-7-10-8-18(13(20)17-12(10)16-9)6-2-5-15-11(19)3-4-14/h7-8,12,16H,2-6,14H2,1H3,(H,15,19)(H,17,20).
What are the key properties of 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide?
3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide has a molecular weight of 279.34 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(6-methyl-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)propyl]propanamide is sourced from PubChem (CID 123838558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).