2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one

C14H16IN3O — CID 136773780

IUPAC2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(Nc2ccccc2)[nH]c(=O)c1I
InChIInChI=1S/C14H16IN3O/c1-14(2,3)11-10(15)12(19)18-13(17-11)16-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyVMYULYTZJRIMOM-UHFFFAOYSA-N
MW369.21 g/mol
LogP3.42
Rot. Bonds2

About 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one

2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136773780) has the molecular formula C14H16IN3O and a molecular weight of 369.21 g/mol. Its IUPAC name is 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136773780
Molecular FormulaC14H16IN3O
Molecular Weight369.21 g/mol
Exact Mass369.03
IUPAC Name2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(Nc2ccccc2)[nH]c(=O)c1I
InChIInChI=1S/C14H16IN3O/c1-14(2,3)11-10(15)12(19)18-13(17-11)16-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKeyVMYULYTZJRIMOM-UHFFFAOYSA-N
XLogP3.42
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-5-iodo-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136773784
2-anilino-5-bromo-4-ethyl-1H-pyrimidin-6-one
CID 136951885
2-anilino-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135645205
4-tert-butyl-5-iodo-2-[methoxy(phenyl)methyl]-1H-pyrimidin-6-one
CID 136963947
6-tert-butyl-3-(3-chloroanilino)-4H-1,2,4-triazin-5-one
CID 135468318
4-amino-2-anilino-5-propan-2-yl-1H-pyrimidin-6-one
CID 136951883
2-anilino-5-benzyl-4-methyl-1H-pyrimidin-6-one
CID 135645206
6-(4-tert-butylanilino)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135422910
2-anilino-5-bromo-4-propyl-1H-pyrimidin-6-one
CID 135713587
6-tert-butyl-3-(pyridin-3-ylamino)-4H-1,2,4-triazin-5-one
CID 135561248
2-(4-anilinoanilino)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135612093
4-tert-butyl-2-(3-chloro-4-methylphenyl)-5-iodo-1H-pyrimidin-6-one
CID 136873143

Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one (CID 136773780) is 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one is CC(C)(C)c1nc(Nc2ccccc2)[nH]c(=O)c1I.
What is the InChIKey of 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VMYULYTZJRIMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3O/c1-14(2,3)11-10(15)12(19)18-13(17-11)16-9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,16,17,18,19).
What are the key properties of 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one?
2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 369.21 g/mol, XLogP of 3.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-tert-butyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136773780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).