N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide

C16H21ClN6O3 — CID 54015929

IUPACN-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1
InChIInChI=1S/C16H21ClN6O3/c1-12(24)18-4-5-20-10-14(23(25)26)16-21(6-7-22(16)11-20)9-13-2-3-15(17)19-8-13/h2-3,8H,4-7,9-11H2,1H3,(H,18,24)
InChIKeyKVQACKNLTMQGDH-UHFFFAOYSA-N
MW380.84 g/mol
LogP0.71
Rot. Bonds6

About N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide

N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide (PubChem CID 54015929) has the molecular formula C16H21ClN6O3 and a molecular weight of 380.84 g/mol. Its IUPAC name is N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide
PubChem CID54015929
Molecular FormulaC16H21ClN6O3
Molecular Weight380.84 g/mol
Exact Mass380.14
IUPAC NameN-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide
SMILESCC(=O)NCCN1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1
InChIInChI=1S/C16H21ClN6O3/c1-12(24)18-4-5-20-10-14(23(25)26)16-21(6-7-22(16)11-20)9-13-2-3-15(17)19-8-13/h2-3,8H,4-7,9-11H2,1H3,(H,18,24)
InChIKeyKVQACKNLTMQGDH-UHFFFAOYSA-N
XLogP0.71
TPSA94.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide (CID 54015929) is N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide is CC(=O)NCCN1CC([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN2C1.
What is the InChIKey of N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide?
The InChIKey is KVQACKNLTMQGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6O3/c1-12(24)18-4-5-20-10-14(23(25)26)16-21(6-7-22(16)11-20)9-13-2-3-15(17)19-8-13/h2-3,8H,4-7,9-11H2,1H3,(H,18,24).
What are the key properties of N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide?
N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide has a molecular weight of 380.84 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(6-chloro-3-pyridinyl)methyl]-8-nitro-2,3,5,7-tetrahydroimidazo[1,2-c]pyrimidin-6-yl]ethyl]acetamide is sourced from PubChem (CID 54015929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).