N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide

C17H15Cl2N5O5 — CID 88648941

IUPACN-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(OC3=C(Cl)C=NCN3Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C17H15Cl2N5O5/c1-22-14(26)12(15(27)23(2)17(22)28)13(25)21-9-3-5-10(6-4-9)29-16-11(18)7-20-8-24(16)19/h3-7,12H,8H2,1-2H3,(H,21,25)
InChIKeyONDHKCAOMZITEN-UHFFFAOYSA-N
MW440.24 g/mol
LogP1.58
Rot. Bonds4

About N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide

N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (PubChem CID 88648941) has the molecular formula C17H15Cl2N5O5 and a molecular weight of 440.24 g/mol. Its IUPAC name is N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
PubChem CID88648941
Molecular FormulaC17H15Cl2N5O5
Molecular Weight440.24 g/mol
Exact Mass439.05
IUPAC NameN-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide
SMILESCN1C(=O)C(C(=O)Nc2ccc(OC3=C(Cl)C=NCN3Cl)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C17H15Cl2N5O5/c1-22-14(26)12(15(27)23(2)17(22)28)13(25)21-9-3-5-10(6-4-9)29-16-11(18)7-20-8-24(16)19/h3-7,12H,8H2,1-2H3,(H,21,25)
InChIKeyONDHKCAOMZITEN-UHFFFAOYSA-N
XLogP1.58
TPSA111.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The IUPAC name of N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide (CID 88648941) is N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide.
What is the SMILES notation for N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The canonical SMILES for N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is CN1C(=O)C(C(=O)Nc2ccc(OC3=C(Cl)C=NCN3Cl)cc2)C(=O)N(C)C1=O.
What is the InChIKey of N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
The InChIKey is ONDHKCAOMZITEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O5/c1-22-14(26)12(15(27)23(2)17(22)28)13(25)21-9-3-5-10(6-4-9)29-16-11(18)7-20-8-24(16)19/h3-7,12H,8H2,1-2H3,(H,21,25).
What are the key properties of N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide?
N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide has a molecular weight of 440.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-dichloro-2H-pyrimidin-4-yl)oxy]phenyl]-1,3-dimethyl-2,4,6-trioxo-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 88648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).