N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide

C13H19N7O2 — CID 118527488

IUPACN-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1cc2cn(CC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C13H19N7O2/c1-8-5-9-6-20(13(22)19-11(9)18-8)7-10(21)16-3-2-4-17-12(14)15/h5-6H,2-4,7H2,1H3,(H,16,21)(H4,14,15,17)(H,18,19,22)
InChIKeyOMNSNVPBSMDUGX-UHFFFAOYSA-N
MW305.34 g/mol
LogP-1.19
Rot. Bonds6

About N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide

N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 118527488) has the molecular formula C13H19N7O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID118527488
Molecular FormulaC13H19N7O2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC NameN-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1cc2cn(CC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1
InChIInChI=1S/C13H19N7O2/c1-8-5-9-6-20(13(22)19-11(9)18-8)7-10(21)16-3-2-4-17-12(14)15/h5-6H,2-4,7H2,1H3,(H,16,21)(H4,14,15,17)(H,18,19,22)
InChIKeyOMNSNVPBSMDUGX-UHFFFAOYSA-N
XLogP-1.19
TPSA144.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide (CID 118527488) is N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide is Cc1cc2cn(CC(=O)NCCCN=C(N)N)c(=O)nc2[nH]1.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is OMNSNVPBSMDUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2/c1-8-5-9-6-20(13(22)19-11(9)18-8)7-10(21)16-3-2-4-17-12(14)15/h5-6H,2-4,7H2,1H3,(H,16,21)(H4,14,15,17)(H,18,19,22).
What are the key properties of N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide?
N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 305.34 g/mol, XLogP of -1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]-2-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 118527488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).