Ign 2098

C22H32Cl2N4O2 — CID 135483992

IUPAC4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCC1=C(N=C(NC1=O)NC/C=C\COC2=CC=CC(=C2)CN3CCCCC3)C.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;
InChIKeyNTLKFRQIRDDXCH-XIFWRFGDSA-N
MW455.40 g/mol
LogP—
Rot. Bonds8

About Ign 2098

Ign 2098 (PubChem CID 135483992) has the molecular formula C22H32Cl2N4O2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound NameIgn 2098
PubChem CID135483992
Molecular FormulaC22H32Cl2N4O2
Molecular Weight455.40 g/mol
Exact Mass454.19
IUPAC Name4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride
SMILESCC1=C(N=C(NC1=O)NC/C=C\COC2=CC=CC(=C2)CN3CCCCC3)C.Cl.Cl
InChIInChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;
InChIKeyNTLKFRQIRDDXCH-XIFWRFGDSA-N
XLogP—
TPSA66.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity620

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Ign 2098?
The IUPAC name of Ign 2098 (CID 135483992) is 4,5-dimethyl-2-[[(Z)-4-[3-(piperidin-1-ylmethyl)phenoxy]but-2-enyl]amino]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for Ign 2098?
The canonical SMILES for Ign 2098 is CC1=C(N=C(NC1=O)NC/C=C\COC2=CC=CC(=C2)CN3CCCCC3)C.Cl.Cl.
What is the InChIKey of Ign 2098?
The InChIKey is NTLKFRQIRDDXCH-XIFWRFGDSA-N. The full InChI is InChI=1S/C22H30N4O2.2ClH/c1-17-18(2)24-22(25-21(17)27)23-11-4-7-14-28-20-10-8-9-19(15-20)16-26-12-5-3-6-13-26;;/h4,7-10,15H,3,5-6,11-14,16H2,1-2H3,(H2,23,24,25,27);2*1H/b7-4-;;.
What are the key properties of Ign 2098?
Ign 2098 has a molecular weight of 455.40 g/mol, XLogP of not available, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ign 2098 is sourced from PubChem (CID 135483992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).