1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone

C23H24Cl2FN5O2 — CID 161376403

IUPAC1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone
SMILESCCN(CC)CCNc1ncc(CC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
InChIInChI=1S/C23H24Cl2FN5O2/c1-3-31(4-2)8-7-27-23-29-11-14(12-30-23)9-19(32)18-10-15(13-28-18)22(33)20-16(24)5-6-17(25)21(20)26/h5-6,10-13,28H,3-4,7-9H2,1-2H3,(H,27,29,30)
InChIKeyVRDHIQQUBOHXER-UHFFFAOYSA-N
MW492.38 g/mol
LogP4.66
Rot. Bonds11

About 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone

1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone (PubChem CID 161376403) has the molecular formula C23H24Cl2FN5O2 and a molecular weight of 492.38 g/mol. Its IUPAC name is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone
PubChem CID161376403
Molecular FormulaC23H24Cl2FN5O2
Molecular Weight492.38 g/mol
Exact Mass491.13
IUPAC Name1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone
SMILESCCN(CC)CCNc1ncc(CC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1
InChIInChI=1S/C23H24Cl2FN5O2/c1-3-31(4-2)8-7-27-23-29-11-14(12-30-23)9-19(32)18-10-15(13-28-18)22(33)20-16(24)5-6-17(25)21(20)26/h5-6,10-13,28H,3-4,7-9H2,1-2H3,(H,27,29,30)
InChIKeyVRDHIQQUBOHXER-UHFFFAOYSA-N
XLogP4.66
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone (CID 161376403) is 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone is CCN(CC)CCNc1ncc(CC(=O)c2cc(C(=O)c3c(Cl)ccc(Cl)c3F)c[nH]2)cn1.
What is the InChIKey of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone?
The InChIKey is VRDHIQQUBOHXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2FN5O2/c1-3-31(4-2)8-7-27-23-29-11-14(12-30-23)9-19(32)18-10-15(13-28-18)22(33)20-16(24)5-6-17(25)21(20)26/h5-6,10-13,28H,3-4,7-9H2,1-2H3,(H,27,29,30).
What are the key properties of 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone?
1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone has a molecular weight of 492.38 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,6-dichloro-2-fluorobenzoyl)-1H-pyrrol-2-yl]-2-[2-[2-(diethylamino)ethylamino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 161376403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).