N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide

C13H19ClN6O2 — CID 152534744

IUPACN-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCC(C)N1CN(c2ccc(Cl)nc2)C(=N[N+](=O)[O-])N(C)C1C
InChIInChI=1S/C13H19ClN6O2/c1-9(2)18-8-19(11-5-6-12(14)15-7-11)13(16-20(21)22)17(4)10(18)3/h5-7,9-10H,8H2,1-4H3
InChIKeyYKGWEUILOIVKOA-UHFFFAOYSA-N
MW326.79 g/mol
LogP2.05
Rot. Bonds3

About N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide

N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide (PubChem CID 152534744) has the molecular formula C13H19ClN6O2 and a molecular weight of 326.79 g/mol. Its IUPAC name is N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide.

Molecular Properties

Compound NameN-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
PubChem CID152534744
Molecular FormulaC13H19ClN6O2
Molecular Weight326.79 g/mol
Exact Mass326.13
IUPAC NameN-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide
SMILESCC(C)N1CN(c2ccc(Cl)nc2)C(=N[N+](=O)[O-])N(C)C1C
InChIInChI=1S/C13H19ClN6O2/c1-9(2)18-8-19(11-5-6-12(14)15-7-11)13(16-20(21)22)17(4)10(18)3/h5-7,9-10H,8H2,1-4H3
InChIKeyYKGWEUILOIVKOA-UHFFFAOYSA-N
XLogP2.05
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?
The IUPAC name of N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide (CID 152534744) is N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide.
What is the SMILES notation for N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?
The canonical SMILES for N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide is CC(C)N1CN(c2ccc(Cl)nc2)C(=N[N+](=O)[O-])N(C)C1C.
What is the InChIKey of N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?
The InChIKey is YKGWEUILOIVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6O2/c1-9(2)18-8-19(11-5-6-12(14)15-7-11)13(16-20(21)22)17(4)10(18)3/h5-7,9-10H,8H2,1-4H3.
What are the key properties of N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide?
N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide has a molecular weight of 326.79 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-3-pyridinyl)-3,4-dimethyl-5-propan-2-yl-1,3,5-triazinan-2-ylidene]nitramide is sourced from PubChem (CID 152534744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).