6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

C18H22ClN9O3 — CID 59313100

IUPAC6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(Cl)cc3nc(CN4CCOCC4)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN9O3/c19-14-9-16-23-12(10-26-5-7-31-8-6-26)11-27(16)18(24-14)22-4-3-21-15-2-1-13(28(29)30)17(20)25-15/h1-2,9,11H,3-8,10H2,(H,22,24)(H3,20,21,25)
InChIKeyMJGMEPSSHIDVKV-UHFFFAOYSA-N
MW447.89 g/mol
LogP1.62
Rot. Bonds8

About 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine

6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 59313100) has the molecular formula C18H22ClN9O3 and a molecular weight of 447.89 g/mol. Its IUPAC name is 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
PubChem CID59313100
Molecular FormulaC18H22ClN9O3
Molecular Weight447.89 g/mol
Exact Mass447.15
IUPAC Name6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine
SMILESNc1nc(NCCNc2nc(Cl)cc3nc(CN4CCOCC4)cn23)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN9O3/c19-14-9-16-23-12(10-26-5-7-31-8-6-26)11-27(16)18(24-14)22-4-3-21-15-2-1-13(28(29)30)17(20)25-15/h1-2,9,11H,3-8,10H2,(H,22,24)(H3,20,21,25)
InChIKeyMJGMEPSSHIDVKV-UHFFFAOYSA-N
XLogP1.62
TPSA148.77 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.89
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine (CID 59313100) is 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is Nc1nc(NCCNc2nc(Cl)cc3nc(CN4CCOCC4)cn23)ccc1[N+](=O)[O-].
What is the InChIKey of 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is MJGMEPSSHIDVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN9O3/c19-14-9-16-23-12(10-26-5-7-31-8-6-26)11-27(16)18(24-14)22-4-3-21-15-2-1-13(28(29)30)17(20)25-15/h1-2,9,11H,3-8,10H2,(H,22,24)(H3,20,21,25).
What are the key properties of 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine?
6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 447.89 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[[7-chloro-2-(morpholin-4-ylmethyl)imidazo[1,2-c]pyrimidin-5-yl]amino]ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 59313100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).