4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride

C10H20Cl2N6O — CID 70121204

IUPAC4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride
SMILESCN1NC1NCCNC(=O)c1cc(N)cn1C.Cl.Cl
InChIInChI=1S/C10H18N6O.2ClH/c1-15-6-7(11)5-8(15)9(17)12-3-4-13-10-14-16(10)2;;/h5-6,10,13-14H,3-4,11H2,1-2H3,(H,12,17);2*1H
InChIKeyONKFBPDNZVSHMK-UHFFFAOYSA-N
MW311.22 g/mol
LogP-0.50
Rot. Bonds5

About 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride

4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride (PubChem CID 70121204) has the molecular formula C10H20Cl2N6O and a molecular weight of 311.22 g/mol. Its IUPAC name is 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride
PubChem CID70121204
Molecular FormulaC10H20Cl2N6O
Molecular Weight311.22 g/mol
Exact Mass310.11
IUPAC Name4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride
SMILESCN1NC1NCCNC(=O)c1cc(N)cn1C.Cl.Cl
InChIInChI=1S/C10H18N6O.2ClH/c1-15-6-7(11)5-8(15)9(17)12-3-4-13-10-14-16(10)2;;/h5-6,10,13-14H,3-4,11H2,1-2H3,(H,12,17);2*1H
InChIKeyONKFBPDNZVSHMK-UHFFFAOYSA-N
XLogP-0.50
TPSA97.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride?
The IUPAC name of 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride (CID 70121204) is 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride is CN1NC1NCCNC(=O)c1cc(N)cn1C.Cl.Cl.
What is the InChIKey of 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride?
The InChIKey is ONKFBPDNZVSHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O.2ClH/c1-15-6-7(11)5-8(15)9(17)12-3-4-13-10-14-16(10)2;;/h5-6,10,13-14H,3-4,11H2,1-2H3,(H,12,17);2*1H.
What are the key properties of 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride?
4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride has a molecular weight of 311.22 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 70121204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).