N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine

C17H21ClN8O2 — CID 159717789

IUPACN-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine
SMILESCN(C)Cc1cn2c(NCCCc3ccc([N+](=O)[O-])c(N)n3)nc(Cl)cc2n1
InChIInChI=1S/C17H21ClN8O2/c1-24(2)9-12-10-25-15(21-12)8-14(18)23-17(25)20-7-3-4-11-5-6-13(26(27)28)16(19)22-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyMZQONBHVEVJVIG-UHFFFAOYSA-N
MW404.86 g/mol
LogP2.37
Rot. Bonds8

About N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine

N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine (PubChem CID 159717789) has the molecular formula C17H21ClN8O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine
PubChem CID159717789
Molecular FormulaC17H21ClN8O2
Molecular Weight404.86 g/mol
Exact Mass404.15
IUPAC NameN-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine
SMILESCN(C)Cc1cn2c(NCCCc3ccc([N+](=O)[O-])c(N)n3)nc(Cl)cc2n1
InChIInChI=1S/C17H21ClN8O2/c1-24(2)9-12-10-25-15(21-12)8-14(18)23-17(25)20-7-3-4-11-5-6-13(26(27)28)16(19)22-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,22)(H,20,23)
InChIKeyMZQONBHVEVJVIG-UHFFFAOYSA-N
XLogP2.37
TPSA127.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine?
The IUPAC name of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine (CID 159717789) is N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine.
What is the SMILES notation for N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine?
The canonical SMILES for N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine is CN(C)Cc1cn2c(NCCCc3ccc([N+](=O)[O-])c(N)n3)nc(Cl)cc2n1.
What is the InChIKey of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine?
The InChIKey is MZQONBHVEVJVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8O2/c1-24(2)9-12-10-25-15(21-12)8-14(18)23-17(25)20-7-3-4-11-5-6-13(26(27)28)16(19)22-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,19,22)(H,20,23).
What are the key properties of N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine?
N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine has a molecular weight of 404.86 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-5-nitro-2-pyridinyl)propyl]-7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-amine is sourced from PubChem (CID 159717789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).