6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C16H20ClN9O2 — CID 59312882

IUPAC6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCN(C)Cc1cn2c(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc(Cl)cc2n1
InChIInChI=1S/C16H20ClN9O2/c1-24(2)8-10-9-25-14(21-10)7-12(17)22-16(25)20-6-5-19-13-4-3-11(26(27)28)15(18)23-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,22)(H3,18,19,23)
InChIKeyDMKTXKGTWNDDCW-UHFFFAOYSA-N
MW405.85 g/mol
LogP1.85
Rot. Bonds8

About 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 59312882) has the molecular formula C16H20ClN9O2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID59312882
Molecular FormulaC16H20ClN9O2
Molecular Weight405.85 g/mol
Exact Mass405.14
IUPAC Name6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESCN(C)Cc1cn2c(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc(Cl)cc2n1
InChIInChI=1S/C16H20ClN9O2/c1-24(2)8-10-9-25-14(21-10)7-12(17)22-16(25)20-6-5-19-13-4-3-11(26(27)28)15(18)23-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,22)(H3,18,19,23)
InChIKeyDMKTXKGTWNDDCW-UHFFFAOYSA-N
XLogP1.85
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 59312882) is 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is CN(C)Cc1cn2c(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc(Cl)cc2n1.
What is the InChIKey of 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is DMKTXKGTWNDDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN9O2/c1-24(2)8-10-9-25-14(21-10)7-12(17)22-16(25)20-6-5-19-13-4-3-11(26(27)28)15(18)23-13/h3-4,7,9H,5-6,8H2,1-2H3,(H,20,22)(H3,18,19,23).
What are the key properties of 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 405.85 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[7-chloro-2-[(dimethylamino)methyl]imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 59312882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).