2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine

C14H15BrN8 — CID 157466200

IUPAC2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine
SMILES[H]/N=C/C(Br)=C(N)c1cncnc1.[H]/N=C/C=C(N)c1cncnc1
InChIInChI=1S/C7H7BrN4.C7H8N4/c8-6(1-9)7(10)5-2-11-4-12-3-5;8-2-1-7(9)6-3-10-5-11-4-6/h1-4,9H,10H2;1-5,8H,9H2/b7-6?,9-1+;7-1?,8-2+
InChIKeyPQRWNYSANCMMQV-RYEQLSEDSA-N
MW375.23 g/mol
LogP1.57
Rot. Bonds4

About 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine

2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine (PubChem CID 157466200) has the molecular formula C14H15BrN8 and a molecular weight of 375.23 g/mol. Its IUPAC name is 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine.

Molecular Properties

Compound Name2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine
PubChem CID157466200
Molecular FormulaC14H15BrN8
Molecular Weight375.23 g/mol
Exact Mass374.06
IUPAC Name2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine
SMILES[H]/N=C/C(Br)=C(N)c1cncnc1.[H]/N=C/C=C(N)c1cncnc1
InChIInChI=1S/C7H7BrN4.C7H8N4/c8-6(1-9)7(10)5-2-11-4-12-3-5;8-2-1-7(9)6-3-10-5-11-4-6/h1-4,9H,10H2;1-5,8H,9H2/b7-6?,9-1+;7-1?,8-2+
InChIKeyPQRWNYSANCMMQV-RYEQLSEDSA-N
XLogP1.57
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine?
The IUPAC name of 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine (CID 157466200) is 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine.
What is the SMILES notation for 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine?
The canonical SMILES for 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine is [H]/N=C/C(Br)=C(N)c1cncnc1.[H]/N=C/C=C(N)c1cncnc1.
What is the InChIKey of 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine?
The InChIKey is PQRWNYSANCMMQV-RYEQLSEDSA-N. The full InChI is InChI=1S/C7H7BrN4.C7H8N4/c8-6(1-9)7(10)5-2-11-4-12-3-5;8-2-1-7(9)6-3-10-5-11-4-6/h1-4,9H,10H2;1-5,8H,9H2/b7-6?,9-1+;7-1?,8-2+.
What are the key properties of 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine?
2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine has a molecular weight of 375.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-imino-1-pyrimidin-5-ylprop-1-en-1-amine;3-imino-1-pyrimidin-5-ylprop-1-en-1-amine is sourced from PubChem (CID 157466200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).